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NIH-ZINC04099613

 MMsINC code: MMs02531083
Type: Neutral
Formula: C28H29N5O4
SMILES:   O1c2c(C3NC(=O)N(C1(C3)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1)cc
cc2OC
InChI:   InChI=1/C28H29N5O4/c1-28-18-22(21-9-6-10-23(36-2)25(21)37-28)30-27(35)33(28)20-8-5-7-19(17-20)26(34)32-15-13-31(14-16-32)24-11-3-4-12-29-24/h3-12,17,22H,13-16,18H2,1-2H3,(H,30,35)/t22-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.571 g/mol  logS: -5.03733  SlogP: 3.9177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079373  Sterimol/B1: 2.51789  Sterimol/B2: 4.62071  Sterimol/B3: 6.42545
  Sterimol/B4: 6.64926  Sterimol/L: 20.8614 
 
 Surface and Volume Properties
  Accessible surface: 776.203  Positive charged surface: 547.029  Negative charged surface: 229.174  Volume: 463.375
  Hydrophobic surface: 636.39  Hydrophilic surface: 139.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.