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ASINEX-ZINC02742641

 MMsINC code: MMs00277327
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C28H32N2O2/c1-5-19(3)21-11-15-25(16-12-21)29-27(31)23-7-9-24(10-8-23)28(32)30-26-17-13-22(14-18-26)20(4)6-2/h7-20H,5-6H2,1-4H3,(H,29,31)(H,30,32)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -9.36402  SlogP: 7.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161416  Sterimol/B1: 2.507  Sterimol/B2: 2.82949  Sterimol/B3: 4.68581
  Sterimol/B4: 5.42544  Sterimol/L: 26.4043 
 
 Surface and Volume Properties
  Accessible surface: 789.862  Positive charged surface: 490.825  Negative charged surface: 299.037  Volume: 447.5
  Hydrophobic surface: 634.837  Hydrophilic surface: 155.025
 
 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.