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ASINEX-ZINC03003741

 MMsINC code: MMs00283203
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CCCN1C=Nc2c(cccc2)C1=O)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C21H24N2O2/c1-15(2)18-10-9-17(13-16(18)3)25-12-6-11-23-14-22-20-8-5-4-7-19(20)21(23)24/h4-5,7-10,13-15H,6,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -6.00651  SlogP: 4.70312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449856  Sterimol/B1: 2.25305  Sterimol/B2: 3.47653  Sterimol/B3: 4.44452
  Sterimol/B4: 6.00594  Sterimol/L: 20.4531 
 
 Surface and Volume Properties
  Accessible surface: 633.035  Positive charged surface: 413.746  Negative charged surface: 219.289  Volume: 344.625
  Hydrophobic surface: 520.658  Hydrophilic surface: 112.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.