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PUBCHEM-ZINC06293094

 MMsINC code: MMs03660566
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C1N(CCCCC1)CC1CCNCC1
InChI:   InChI=1/C12H22N2O/c15-12-4-2-1-3-9-14(12)10-11-5-7-13-8-6-11/h11,13H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9124 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: 0.129655  Sterimol/B1: 2.91962  Sterimol/B2: 3.16803  Sterimol/B3: 3.73445
  Sterimol/B4: 4.94223  Sterimol/L: 12.7643 
 
 Surface and Volume Properties
  Accessible surface: 424.796  Positive charged surface: 346.13  Negative charged surface: 78.6657  Volume: 224.625
  Hydrophobic surface: 366.389  Hydrophilic surface: 58.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03660567
PUBCHEM-ZINC06293094