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CHEMDIV-ZINC04910224

 MMsINC code: MMs00964240
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCC1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C23H25N3O/c1-2-16-9-3-7-13-20(16)25-22-15-19(18-12-6-8-14-21(18)26-22)23(27)24-17-10-4-5-11-17/h3,6-9,12-15,17H,2,4-5,10-11H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.68274  SlogP: 5.21317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447482  Sterimol/B1: 2.359  Sterimol/B2: 3.43173  Sterimol/B3: 3.56972
  Sterimol/B4: 11.3625  Sterimol/L: 16.9407 
 
 Surface and Volume Properties
  Accessible surface: 652.317  Positive charged surface: 414.34  Negative charged surface: 232.407  Volume: 367
  Hydrophobic surface: 582.039  Hydrophilic surface: 70.278
 
 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.