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ASINEX-ZINC04534816

 MMsINC code: MMs00348757
Type: Neutral
Formula: C20H22N2O
SMILES:   O=C(N\N=C(\CCC)/c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C20H22N2O/c1-2-9-19(16-12-7-4-8-13-16)21-22-20(23)18-14-17(18)15-10-5-3-6-11-15/h3-8,10-13,17-18H,2,9,14H2,1H3,(H,22,23)/b21-19+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.60442  SlogP: 4.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565622  Sterimol/B1: 2.06303  Sterimol/B2: 3.22538  Sterimol/B3: 3.80407
  Sterimol/B4: 9.44812  Sterimol/L: 15.3921 
 
 Surface and Volume Properties
  Accessible surface: 600.982  Positive charged surface: 362.799  Negative charged surface: 238.183  Volume: 320.25
  Hydrophobic surface: 529.268  Hydrophilic surface: 71.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.