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ASINEX-ZINC03882748

 MMsINC code: MMs00291757
Type: Tautomer
Formula: C12H18N2
SMILES:   NCc1cc2CCCN(c2cc1)CC
InChI:   InChI=1/C12H18N2/c1-2-14-7-3-4-11-8-10(9-13)5-6-12(11)14/h5-6,8H,2-4,7,9,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.69006  SlogP: 2.18417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652859  Sterimol/B1: 2.37128  Sterimol/B2: 2.89825  Sterimol/B3: 3.02334
  Sterimol/B4: 6.19454  Sterimol/L: 12.4807 
 
 Surface and Volume Properties
  Accessible surface: 420.283  Positive charged surface: 318.419  Negative charged surface: 101.865  Volume: 209
  Hydrophobic surface: 310.627  Hydrophilic surface: 109.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00291756
ASINEX-ZINC03882748