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CHEMDIV-ZINC04910936

 MMsINC code: MMs00964569
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCCCC1)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C25H29N3O/c1-17-13-14-18(2)23(15-17)28-24-16-21(20-11-7-8-12-22(20)27-24)25(29)26-19-9-5-3-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.67188  SlogP: 6.04784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420533  Sterimol/B1: 2.48964  Sterimol/B2: 4.86123  Sterimol/B3: 5.99311
  Sterimol/B4: 6.83068  Sterimol/L: 18.5144 
 
 Surface and Volume Properties
  Accessible surface: 681.51  Positive charged surface: 444.191  Negative charged surface: 232.733  Volume: 396.375
  Hydrophobic surface: 631.596  Hydrophilic surface: 49.914
 
 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.