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PUBCHEM-ZINC01853581

 MMsINC code: MMs02827142
Type: Neutral
Formula: C10H16N2O
SMILES:   OC(CN(C)C)c1ccc(N)cc1
InChI:   InChI=1/C10H16N2O/c1-12(2)7-10(13)8-3-5-9(11)6-4-8/h3-6,10,13H,7,11H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.77467  SlogP: 0.9593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841631  Sterimol/B1: 2.48865  Sterimol/B2: 3.44504  Sterimol/B3: 3.70647
  Sterimol/B4: 4.73242  Sterimol/L: 13.077 
 
 Surface and Volume Properties
  Accessible surface: 402.347  Positive charged surface: 306.748  Negative charged surface: 95.5992  Volume: 193.125
  Hydrophobic surface: 301.053  Hydrophilic surface: 101.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02827143
PUBCHEM-ZINC01853581