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CHEMBRIDGE-ZINC04676217

 MMsINC code: MMs00775996
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-32-27-13-9-24(10-14-27)20-29-28(31)26-11-7-25(8-12-26)21-30-17-15-23(16-18-30)19-22-5-3-2-4-6-22/h2-14,23H,15-21H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.99227  SlogP: 5.61267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573888  Sterimol/B1: 2.30047  Sterimol/B2: 4.34851  Sterimol/B3: 5.86116
  Sterimol/B4: 8.8743  Sterimol/L: 19.954 
 
 Surface and Volume Properties
  Accessible surface: 790.234  Positive charged surface: 536.545  Negative charged surface: 253.689  Volume: 444.375
  Hydrophobic surface: 725.763  Hydrophilic surface: 64.471
 
 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


MMs00775997
CHEMBRIDGE-ZINC04676217