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PUBCHEM-ZINC06351106

 MMsINC code: MMs03681101
Type: Neutral
Formula: C12H18N2
SMILES:   n1cc(ccc1C1NCC(C1)C)CC
InChI:   InChI=1/C12H18N2/c1-3-10-4-5-11(14-8-10)12-6-9(2)7-13-12/h4-5,8-9,12-13H,3,6-7H2,1-2H3/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.45  SlogP: 2.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512934  Sterimol/B1: 2.54871  Sterimol/B2: 3.62008  Sterimol/B3: 3.657
  Sterimol/B4: 3.74621  Sterimol/L: 14.6771 
 
 Surface and Volume Properties
  Accessible surface: 429.631  Positive charged surface: 331.01  Negative charged surface: 98.6211  Volume: 209.875
  Hydrophobic surface: 357.878  Hydrophilic surface: 71.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03681102
PUBCHEM-ZINC06351106