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PUBCHEM-ZINC06883666

 MMsINC code: MMs03887867
Type: Neutral
Formula: C10H18N2
SMILES:   n1(cccc1CNCC(C)C)C
InChI:   InChI=1/C10H18N2/c1-9(2)7-11-8-10-5-4-6-12(10)3/h4-6,9,11H,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -0.34628  SlogP: 2.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989229  Sterimol/B1: 3.28255  Sterimol/B2: 3.30612  Sterimol/B3: 3.31318
  Sterimol/B4: 4.61111  Sterimol/L: 12.5978 
 
 Surface and Volume Properties
  Accessible surface: 411.583  Positive charged surface: 305.596  Negative charged surface: 105.987  Volume: 194.625
  Hydrophobic surface: 333.425  Hydrophilic surface: 78.158
 
 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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Ions/Tautomers related molecules


MMs03887868
PUBCHEM-ZINC06883666