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ASINEX-ZINC04697252

 MMsINC code: MMs00360825
Type: Neutral
Formula: C24H32N2O2
SMILES:   O=C(NC(Cc1ccccc1)C)CCCCC(=O)NC(Cc1ccccc1)C
InChI:   InChI=1/C24H32N2O2/c1-19(17-21-11-5-3-6-12-21)25-23(27)15-9-10-16-24(28)26-20(2)18-22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3,(H,25,27)(H,26,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -4.41622  SlogP: 4.04154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521995  Sterimol/B1: 2.07469  Sterimol/B2: 3.06524  Sterimol/B3: 5.27146
  Sterimol/B4: 8.68762  Sterimol/L: 18.1805 
 
 Surface and Volume Properties
  Accessible surface: 737.968  Positive charged surface: 484.976  Negative charged surface: 252.992  Volume: 406.5
  Hydrophobic surface: 636.696  Hydrophilic surface: 101.272
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.