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CHEMDIV-ZINC04910890

 MMsINC code: MMs00964550
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCCC1)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C23H25N3O/c1-16-9-5-7-13-20(16)25-22-15-19(18-12-6-8-14-21(18)26-22)23(27)24-17-10-3-2-4-11-17/h5-9,12-15,17H,2-4,10-11H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.68274  SlogP: 5.34932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384249  Sterimol/B1: 2.20418  Sterimol/B2: 2.68848  Sterimol/B3: 4.50354
  Sterimol/B4: 10.6148  Sterimol/L: 18.3041 
 
 Surface and Volume Properties
  Accessible surface: 640.629  Positive charged surface: 416.608  Negative charged surface: 219.153  Volume: 366.625
  Hydrophobic surface: 587.151  Hydrophilic surface: 53.478
 
 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.