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CHEMBRIDGE-ZINC00656255

 MMsINC code: MMs00638121
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NCc1cc(ccc1)CNC(=O)C(CC)c1ccccc1)C(CC)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-3-25(23-14-7-5-8-15-23)27(31)29-19-21-12-11-13-22(18-21)20-30-28(32)26(4-2)24-16-9-6-10-17-24/h5-18,25-26H,3-4,19-20H2,1-2H3,(H,29,31)(H,30,32)/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.76986  SlogP: 5.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591512  Sterimol/B1: 2.40525  Sterimol/B2: 5.19815  Sterimol/B3: 6.5538
  Sterimol/B4: 6.72479  Sterimol/L: 22.2846 
 
 Surface and Volume Properties
  Accessible surface: 796.242  Positive charged surface: 508.938  Negative charged surface: 287.304  Volume: 448
  Hydrophobic surface: 677.209  Hydrophilic surface: 119.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.