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ASINEX-ZINC00911405

 MMsINC code: MMs00216599
Type: Neutral
Formula: C22H22N2O3
SMILES:   O=C1N(CC(=O)NC(C)c2cc3CCCCc3cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C22H22N2O3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20(25)13-24-21(26)18-8-4-5-9-19(18)22(24)27/h4-5,8-12,14H,2-3,6-7,13H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -6.07865  SlogP: 3.13424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533975  Sterimol/B1: 2.31624  Sterimol/B2: 2.39298  Sterimol/B3: 5.45931
  Sterimol/B4: 6.37275  Sterimol/L: 20.0414 
 
 Surface and Volume Properties
  Accessible surface: 646.285  Positive charged surface: 398.536  Negative charged surface: 247.749  Volume: 352.375
  Hydrophobic surface: 512.94  Hydrophilic surface: 133.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.