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PUBCHEM-ZINC05160086

 MMsINC code: MMs03215824
Type: Neutral
Formula: C10H16N2
SMILES:   Nc1cc(C)c(cc1)CC(N)C
InChI:   InChI=1/C10H16N2/c1-7-5-10(12)4-3-9(7)6-8(2)11/h3-5,8H,6,11-12H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -1.63328  SlogP: 1.46689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913057  Sterimol/B1: 2.29008  Sterimol/B2: 2.46013  Sterimol/B3: 3.74403
  Sterimol/B4: 6.09355  Sterimol/L: 11.8348 
 
 Surface and Volume Properties
  Accessible surface: 375.847  Positive charged surface: 262.778  Negative charged surface: 113.069  Volume: 181.5
  Hydrophobic surface: 256.533  Hydrophilic surface: 119.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03215825
PUBCHEM-ZINC05160086