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CHEMDIV-ZINC04990650

 MMsINC code: MMs00976931
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2c3c([nH]c2)cccc3)C2CCCC2)cc1
InChI:   InChI=1/C23H27N3O2/c1-2-28-20-13-11-18(12-14-20)25-23(27)26(19-7-3-4-8-19)16-17-15-24-22-10-6-5-9-21(17)22/h5-6,9-15,19,24H,2-4,7-8,16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.71351  SlogP: 5.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385212  Sterimol/B1: 3.10413  Sterimol/B2: 3.72862  Sterimol/B3: 4.56872
  Sterimol/B4: 7.28514  Sterimol/L: 19.1815 
 
 Surface and Volume Properties
  Accessible surface: 652.969  Positive charged surface: 431.34  Negative charged surface: 218.263  Volume: 379
  Hydrophobic surface: 546.32  Hydrophilic surface: 106.649
 
 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.