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ENAMINE-ZINC00396581

 MMsINC code: MMs01229812
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(Nc1ccc(cc1)CC)N
InChI:   InChI=1/C9H12N2O/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -2.52332  SlogP: 1.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457968  Sterimol/B1: 2.14516  Sterimol/B2: 3.42338  Sterimol/B3: 3.48455
  Sterimol/B4: 4.09708  Sterimol/L: 12.978 
 
 Surface and Volume Properties
  Accessible surface: 375.439  Positive charged surface: 247.079  Negative charged surface: 128.36  Volume: 169.25
  Hydrophobic surface: 224.089  Hydrophilic surface: 151.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.