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CHEMDIV-ZINC04910239

 MMsINC code: MMs00964249
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C26H25N3O/c1-3-20-8-4-6-10-23(20)28-25-16-22(21-9-5-7-11-24(21)29-25)26(30)27-17-19-14-12-18(2)13-15-19/h4-16H,3,17H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.96864  SlogP: 6.04559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406069  Sterimol/B1: 2.11504  Sterimol/B2: 3.48746  Sterimol/B3: 3.7734
  Sterimol/B4: 12.1622  Sterimol/L: 18.3009 
 
 Surface and Volume Properties
  Accessible surface: 722.457  Positive charged surface: 428.281  Negative charged surface: 289.062  Volume: 403.875
  Hydrophobic surface: 638.914  Hydrophilic surface: 83.543
 
 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.