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CHEMDIV-ZINC04911061

 MMsINC code: MMs00964631
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H25N3O/c1-15-11-12-20(16(2)13-15)25-22-14-19(18-9-5-6-10-21(18)26-22)23(27)24-17-7-3-4-8-17/h5-6,9-14,17H,3-4,7-8H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.64144  SlogP: 5.26764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379289  Sterimol/B1: 3.22108  Sterimol/B2: 3.79106  Sterimol/B3: 4.69042
  Sterimol/B4: 7.97838  Sterimol/L: 17.9376 
 
 Surface and Volume Properties
  Accessible surface: 652.737  Positive charged surface: 420.041  Negative charged surface: 227.136  Volume: 367.75
  Hydrophobic surface: 599.508  Hydrophilic surface: 53.229
 
 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.