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PUBCHEM-ZINC02044678

 MMsINC code: MMs02864440
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(N)C(N(C)C)c1ccccc1
InChI:   InChI=1/C10H14N2O/c1-12(2)9(10(11)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H2,11,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -1.53489  SlogP: 0.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212951  Sterimol/B1: 2.3263  Sterimol/B2: 2.90431  Sterimol/B3: 4.08397
  Sterimol/B4: 6.85134  Sterimol/L: 10.9807 
 
 Surface and Volume Properties
  Accessible surface: 377.199  Positive charged surface: 273.601  Negative charged surface: 103.598  Volume: 185.125
  Hydrophobic surface: 292.561  Hydrophilic surface: 84.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864441
PUBCHEM-ZINC02044678