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PUBCHEM-ZINC06225047

 MMsINC code: MMs03620077
Type: Neutral
Formula: C13H20N2O
SMILES:   Oc1cc(ccc1)CNCCN1CCCC1
InChI:   InChI=1/C13H20N2O/c16-13-5-3-4-12(10-13)11-14-6-9-15-7-1-2-8-15/h3-5,10,14,16H,1-2,6-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.2137  SlogP: 1.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586558  Sterimol/B1: 2.41817  Sterimol/B2: 3.32104  Sterimol/B3: 3.47723
  Sterimol/B4: 5.32379  Sterimol/L: 15.5534 
 
 Surface and Volume Properties
  Accessible surface: 494.101  Positive charged surface: 374.159  Negative charged surface: 119.942  Volume: 237.625
  Hydrophobic surface: 416.717  Hydrophilic surface: 77.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03620078
PUBCHEM-ZINC06225047