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ASINEX-ZINC04207373

 MMsINC code: MMs00317753
Type: Tautomer
Formula: C12H18N2
SMILES:   NCc1ccc(cc1)CN1CCCC1
InChI:   InChI=1/C12H18N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.47363  SlogP: 2.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766173  Sterimol/B1: 2.65227  Sterimol/B2: 2.91156  Sterimol/B3: 3.7303
  Sterimol/B4: 4.85915  Sterimol/L: 14.2444 
 
 Surface and Volume Properties
  Accessible surface: 432.089  Positive charged surface: 336.465  Negative charged surface: 95.624  Volume: 210
  Hydrophobic surface: 350.172  Hydrophilic surface: 81.917
 
 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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Parent related molecule:


MMs00317752
ASINEX-ZINC04207373