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PUBCHEM-ZINC06495001

 MMsINC code: MMs03767645
Type: Neutral
Formula: C12H24N2
SMILES:   N1C(CCCC1C)CC1NCCCC1
InChI:   InChI=1/C12H24N2/c1-10-5-4-7-12(14-10)9-11-6-2-3-8-13-11/h10-14H,2-9H2,1H3/t10-,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -1.1617  SlogP: 2.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147265  Sterimol/B1: 2.5708  Sterimol/B2: 2.86586  Sterimol/B3: 4.68488
  Sterimol/B4: 5.20325  Sterimol/L: 12.482 
 
 Surface and Volume Properties
  Accessible surface: 430.336  Positive charged surface: 354.721  Negative charged surface: 75.6149  Volume: 224.125
  Hydrophobic surface: 378.197  Hydrophilic surface: 52.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03767646
PUBCHEM-ZINC06495001