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CHEMDIV-ZINC04911583

 MMsINC code: MMs00964920
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27N3O/c1-18(2)21-12-14-22(15-13-21)29-26-16-24(23-6-4-5-7-25(23)30-26)27(31)28-17-20-10-8-19(3)9-11-20/h4-16,18H,17H2,1-3H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.79731  SlogP: 6.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034423  Sterimol/B1: 2.07905  Sterimol/B2: 3.60269  Sterimol/B3: 3.64199
  Sterimol/B4: 11.3113  Sterimol/L: 20.4924 
 
 Surface and Volume Properties
  Accessible surface: 746.614  Positive charged surface: 458.781  Negative charged surface: 282.984  Volume: 420.25
  Hydrophobic surface: 631.199  Hydrophilic surface: 115.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.