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ACROSORGANICS-ZINC04558959

 MMsINC code: MMs00018398
Type: Tautomer
Formula: C12H18N2
SMILES:   N1CC(N(CC1)c1ccc(cc1)C)C
InChI:   InChI=1/C12H18N2/c1-10-3-5-12(6-4-10)14-8-7-13-9-11(14)2/h3-6,11,13H,7-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -2.0292  SlogP: 1.79312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129422  Sterimol/B1: 3.30425  Sterimol/B2: 3.80262  Sterimol/B3: 3.91246
  Sterimol/B4: 4.56721  Sterimol/L: 12.6054 
 
 Surface and Volume Properties
  Accessible surface: 416.381  Positive charged surface: 313.507  Negative charged surface: 102.873  Volume: 210
  Hydrophobic surface: 359.989  Hydrophilic surface: 56.392
 
 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:


MMs00018397
ACROSORGANICS-ZINC04558959