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NIH-ZINC04004611

 MMsINC code: MMs02526769
Type: Neutral
Formula: C28H29N3O4
SMILES:   O(CC)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccc(
N(C)C)cc1
InChI:   InChI=1/C28H29N3O4/c1-5-35-22-12-13-23(18(2)15-22)26(32)24-25(20-8-10-21(11-9-20)30(3)4)31(28(34)27(24)33)17-19-7-6-14-29-16-19/h6-16,25,32H,5,17H2,1-4H3/b26-24-/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -5.15128  SlogP: 4.83852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338328  Sterimol/B1: 2.36837  Sterimol/B2: 3.43401  Sterimol/B3: 7.44895
  Sterimol/B4: 11.3404  Sterimol/L: 15.9711 
 
 Surface and Volume Properties
  Accessible surface: 736.629  Positive charged surface: 524.333  Negative charged surface: 212.297  Volume: 458.875
  Hydrophobic surface: 585.294  Hydrophilic surface: 151.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02526770
NIH-ZINC04004611


MMs02526771
NIH-ZINC04004611


MMs02526772
NIH-ZINC04004611