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NIH-ZINC04057932

 MMsINC code: MMs02529963
Type: Neutral
Formula: C27H33N5O4
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1C(N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(O
C)=O
InChI:   InChI=1/C27H33N5O4/c1-18(2)17-32-24(28)22(25(33)29-27(32)35)23(19-9-11-20(12-10-19)26(34)36-3)31-15-13-30(14-16-31)21-7-5-4-6-8-21/h4-12,18,23H,13-17,28H2,1-3H3,(H,29,33,35)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.592 g/mol  logS: -5.01163  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114137  Sterimol/B1: 3.55678  Sterimol/B2: 4.9669  Sterimol/B3: 6.72263
  Sterimol/B4: 11.4656  Sterimol/L: 17.0997 
 
 Surface and Volume Properties
  Accessible surface: 779.485  Positive charged surface: 542.488  Negative charged surface: 236.997  Volume: 471.25
  Hydrophobic surface: 581.783  Hydrophilic surface: 197.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02529964
NIH-ZINC04057932