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CHEMDIV-ZINC04734200

 MMsINC code: MMs00946174
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C23H25N3O2/c1-28-18-13-11-17(12-14-18)25-22-20-10-6-5-9-19(20)21(15-24-22)23(27)26-16-7-3-2-4-8-16/h5-6,9-16H,2-4,7-8H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.60385  SlogP: 5.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370518  Sterimol/B1: 2.31135  Sterimol/B2: 2.82012  Sterimol/B3: 3.86477
  Sterimol/B4: 11.5334  Sterimol/L: 17.4975 
 
 Surface and Volume Properties
  Accessible surface: 672.537  Positive charged surface: 466.753  Negative charged surface: 194.406  Volume: 374.25
  Hydrophobic surface: 614.931  Hydrophilic surface: 57.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.