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CHEMBRIDGE-ZINC02464243

 MMsINC code: MMs00709583
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NCCCN(C)C)c1cc(ccc1)C
InChI:   InChI=1/C13H20N2O/c1-11-6-4-7-12(10-11)13(16)14-8-5-9-15(2)3/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -2.10459  SlogP: 1.67652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225776  Sterimol/B1: 2.9276  Sterimol/B2: 2.9795  Sterimol/B3: 3.07016
  Sterimol/B4: 5.34409  Sterimol/L: 16.8093 
 
 Surface and Volume Properties
  Accessible surface: 498.63  Positive charged surface: 372.101  Negative charged surface: 126.529  Volume: 240.75
  Hydrophobic surface: 452.307  Hydrophilic surface: 46.323
 
 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


MMs00709584
CHEMBRIDGE-ZINC02464243