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ASINEX-ZINC00300710

 MMsINC code: MMs00113813
Type: Neutral
Formula: C18H20N2O
SMILES:   O=C(N1CCNCC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2O/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.04473  SlogP: 2.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23117  Sterimol/B1: 2.55363  Sterimol/B2: 3.90284  Sterimol/B3: 4.02552
  Sterimol/B4: 8.0954  Sterimol/L: 13.4425 
 
 Surface and Volume Properties
  Accessible surface: 516.416  Positive charged surface: 350.034  Negative charged surface: 166.382  Volume: 288.25
  Hydrophobic surface: 468.212  Hydrophilic surface: 48.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00113814
ASINEX-ZINC00300710