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PUBCHEM-ZINC04700267

 MMsINC code: MMs03159930
Type: Neutral
Formula: C13H20N2O
SMILES:   Oc1ccccc1CN1CCCN(CC1)C
InChI:   InChI=1/C13H20N2O/c1-14-7-4-8-15(10-9-14)11-12-5-2-3-6-13(12)16/h2-3,5-6,16H,4,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.14288  SlogP: 1.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127417  Sterimol/B1: 2.45362  Sterimol/B2: 3.29116  Sterimol/B3: 3.88805
  Sterimol/B4: 5.91389  Sterimol/L: 12.9859 
 
 Surface and Volume Properties
  Accessible surface: 445.523  Positive charged surface: 357.461  Negative charged surface: 88.062  Volume: 233
  Hydrophobic surface: 399.331  Hydrophilic surface: 46.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03159931
PUBCHEM-ZINC04700267