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CHEMBRIDGE-ZINC02114695

 MMsINC code: MMs00702555
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1ccccc1C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H32N2O2/c1-21(17-19-23-11-5-3-6-12-23)29-27(31)25-15-9-10-16-26(25)28(32)30-22(2)18-20-24-13-7-4-8-14-24/h3-16,21-22H,17-20H2,1-2H3,(H,29,31)(H,30,32)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.39384  SlogP: 5.18874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139509  Sterimol/B1: 3.80208  Sterimol/B2: 3.82059  Sterimol/B3: 6.41992
  Sterimol/B4: 9.18998  Sterimol/L: 18.1104 
 
 Surface and Volume Properties
  Accessible surface: 792.952  Positive charged surface: 478.767  Negative charged surface: 314.186  Volume: 452.5
  Hydrophobic surface: 714  Hydrophilic surface: 78.952
 
 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.