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ASINEX-ZINC04384431

 MMsINC code: MMs00329145
Type: Neutral
Formula: C12H20N2O
SMILES:   O(C)c1cc(ccc1)CN(CCCN)C
InChI:   InChI=1/C12H20N2O/c1-14(8-4-7-13)10-11-5-3-6-12(9-11)15-2/h3,5-6,9H,4,7-8,10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.19984  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595479  Sterimol/B1: 2.35017  Sterimol/B2: 3.06995  Sterimol/B3: 3.61541
  Sterimol/B4: 5.53371  Sterimol/L: 15.6056 
 
 Surface and Volume Properties
  Accessible surface: 465.85  Positive charged surface: 380.553  Negative charged surface: 85.2968  Volume: 228.5
  Hydrophobic surface: 381.107  Hydrophilic surface: 84.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00329146
ASINEX-ZINC04384431