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ENAMINE-ZINC03214224

 MMsINC code: MMs01308768
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(NCCCN(C)C)c1ccccc1
InChI:   InChI=1/C12H18N2O/c1-14(2)10-6-9-13-12(15)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.63067  SlogP: 1.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255213  Sterimol/B1: 2.33527  Sterimol/B2: 3.66347  Sterimol/B3: 3.70049
  Sterimol/B4: 4.41179  Sterimol/L: 15.7619 
 
 Surface and Volume Properties
  Accessible surface: 467.468  Positive charged surface: 345.873  Negative charged surface: 121.595  Volume: 222.875
  Hydrophobic surface: 421.788  Hydrophilic surface: 45.68
 
 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


MMs01308769
ENAMINE-ZINC03214224