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PUBCHEM-ZINC04795737

 MMsINC code: MMs03172369
Type: Neutral
Formula: C27H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)Nc1c(cccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O2/c1-19-12-14-23(15-13-19)25-16-24(32-29-25)18-30(17-22-10-5-4-6-11-22)27(31)28-26-20(2)8-7-9-21(26)3/h4-15,24H,16-18H2,1-3H3,(H,28,31)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=116.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.24252  SlogP: 6.10556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744321  Sterimol/B1: 4.32598  Sterimol/B2: 4.55356  Sterimol/B3: 5.78441
  Sterimol/B4: 7.88857  Sterimol/L: 18.5417 
 
 Surface and Volume Properties
  Accessible surface: 737.651  Positive charged surface: 443.313  Negative charged surface: 294.338  Volume: 435
  Hydrophobic surface: 682.246  Hydrophilic surface: 55.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.