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ASINEX-ZINC00281724

 MMsINC code: MMs00107446
Type: Tautomer
Formula: C16H20N2
SMILES:   n12c3C(NCC1)CCCc3c1cc(ccc12)CC
InChI:   InChI=1/C16H20N2/c1-2-11-6-7-15-13(10-11)12-4-3-5-14-16(12)18(15)9-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -3.1876  SlogP: 3.54614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593093  Sterimol/B1: 2.16597  Sterimol/B2: 3.79217  Sterimol/B3: 4.60227
  Sterimol/B4: 5.14234  Sterimol/L: 13.5674 
 
 Surface and Volume Properties
  Accessible surface: 472.957  Positive charged surface: 360.093  Negative charged surface: 107.402  Volume: 253
  Hydrophobic surface: 420.146  Hydrophilic surface: 52.811
 
 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: 1
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Parent related molecule:


MMs00107445
ASINEX-ZINC00281724