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PUBCHEM-ZINC00876917

 MMsINC code: MMs02740834
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1C2CC(C=C2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C23H25N3O2/c1-14-5-3-6-15(2)21(14)26-23(28)20-18-9-8-17(11-18)19(20)22(27)25-13-16-7-4-10-24-12-16/h3-10,12,17-20H,11,13H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -2.93488  SlogP: 3.65804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119563  Sterimol/B1: 2.26041  Sterimol/B2: 4.97544  Sterimol/B3: 5.24842
  Sterimol/B4: 6.70958  Sterimol/L: 18.388 
 
 Surface and Volume Properties
  Accessible surface: 650.06  Positive charged surface: 438.661  Negative charged surface: 211.398  Volume: 374
  Hydrophobic surface: 546.955  Hydrophilic surface: 103.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.