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CHEMDIV-ZINC04990663

 MMsINC code: MMs00976933
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2c3c([nH]c2)cccc3)C2CCCCCC2)cc1
InChI:   InChI=1/C25H31N3O2/c1-2-30-22-15-13-20(14-16-22)27-25(29)28(21-9-5-3-4-6-10-21)18-19-17-26-24-12-8-7-11-23(19)24/h7-8,11-17,21,26H,2-6,9-10,18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.74395  SlogP: 6.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915727  Sterimol/B1: 2.71652  Sterimol/B2: 5.24148  Sterimol/B3: 6.3559
  Sterimol/B4: 6.47693  Sterimol/L: 18.1348 
 
 Surface and Volume Properties
  Accessible surface: 686.054  Positive charged surface: 461.983  Negative charged surface: 220.967  Volume: 414.375
  Hydrophobic surface: 587.467  Hydrophilic surface: 98.587
 
 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.