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PUBCHEM-ZINC02017061

 MMsINC code: MMs02852890
Type: Neutral
Formula: C13H18N2O
SMILES:   OC(CCN(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-6,9,13-14,16H,7-8H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.54546  SlogP: 2.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674896  Sterimol/B1: 3.11405  Sterimol/B2: 3.32373  Sterimol/B3: 4.48169
  Sterimol/B4: 4.73785  Sterimol/L: 13.8106 
 
 Surface and Volume Properties
  Accessible surface: 456.31  Positive charged surface: 328.276  Negative charged surface: 123.605  Volume: 230.5
  Hydrophobic surface: 370.28  Hydrophilic surface: 86.03
 
 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


MMs02852891
PUBCHEM-ZINC02017061