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ASINEX-ZINC02161202

 MMsINC code: MMs00264359
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C21H24N2O2/c1-3-18(15-7-5-4-6-8-15)21(24)22-12-11-16-14-23-20-13-17(25-2)9-10-19(16)20/h4-10,13-14,18,23H,3,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.47912  SlogP: 4.02897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704664  Sterimol/B1: 2.52314  Sterimol/B2: 3.36886  Sterimol/B3: 6.16254
  Sterimol/B4: 6.54034  Sterimol/L: 18.0171 
 
 Surface and Volume Properties
  Accessible surface: 639.44  Positive charged surface: 430.174  Negative charged surface: 204.943  Volume: 344.5
  Hydrophobic surface: 525.849  Hydrophilic surface: 113.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.