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ASINEX-ZINC01300332

 MMsINC code: MMs00234372
Type: Tautomer
Formula: C20H20N2
SMILES:   n12c3C(NCC1)CCCc3c1cc(ccc12)-c1ccccc1
InChI:   InChI=1/C20H20N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13,18,21H,4,7-8,11-12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.62484  SlogP: 4.65077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262776  Sterimol/B1: 2.97295  Sterimol/B2: 3.0203  Sterimol/B3: 4.55008
  Sterimol/B4: 5.2847  Sterimol/L: 15.412 
 
 Surface and Volume Properties
  Accessible surface: 525.74  Positive charged surface: 335.201  Negative charged surface: 173.624  Volume: 296.875
  Hydrophobic surface: 497.368  Hydrophilic surface: 28.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00234371
ASINEX-ZINC01300332