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PUBCHEM-ZINC04490446

 MMsINC code: MMs03125958
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(Cc1ccccc1)c1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C27H27N3O/c1-19-14-15-23(16-20(19)2)25-18-26(30(3)29-25)27(31)28-24(22-12-8-5-9-13-22)17-21-10-6-4-7-11-21/h4-16,18,24H,17H2,1-3H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.95427  SlogP: 5.87241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138593  Sterimol/B1: 2.6068  Sterimol/B2: 6.52591  Sterimol/B3: 6.76136
  Sterimol/B4: 7.56017  Sterimol/L: 17.6872 
 
 Surface and Volume Properties
  Accessible surface: 734.825  Positive charged surface: 445.114  Negative charged surface: 289.711  Volume: 424.875
  Hydrophobic surface: 690.645  Hydrophilic surface: 44.18
 
 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.