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CHEMDIV-ZINC03669072

 MMsINC code: MMs00916347
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)c1ccc(cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C25H31N3O2/c29-24(27-23-13-7-8-18-26-23)19-14-16-20(17-15-19)25(30)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13-18,21-22H,1-6,9-12H2,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=352.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.39041  SlogP: 5.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647733  Sterimol/B1: 3.15683  Sterimol/B2: 4.59563  Sterimol/B3: 5.06432
  Sterimol/B4: 5.41204  Sterimol/L: 19.6462 
 
 Surface and Volume Properties
  Accessible surface: 676.711  Positive charged surface: 469.918  Negative charged surface: 206.792  Volume: 404.125
  Hydrophobic surface: 604.656  Hydrophilic surface: 72.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.