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PUBCHEM-ZINC06293096

 MMsINC code: MMs03660570
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C1N(CCCCC1)CC1CCCNC1
InChI:   InChI=1/C12H22N2O/c15-12-6-2-1-3-8-14(12)10-11-5-4-7-13-9-11/h11,13H,1-10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.68884  SlogP: 1.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115117  Sterimol/B1: 2.90872  Sterimol/B2: 3.1662  Sterimol/B3: 3.50294
  Sterimol/B4: 4.97347  Sterimol/L: 12.8239 
 
 Surface and Volume Properties
  Accessible surface: 427.248  Positive charged surface: 344.714  Negative charged surface: 82.5344  Volume: 224.75
  Hydrophobic surface: 365.72  Hydrophilic surface: 61.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03660571
PUBCHEM-ZINC06293096