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PUBCHEM-ZINC02037396

 MMsINC code: MMs02861908
Type: Neutral
Formula: C13H18N2O
SMILES:   OC(CNC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C13H18N2O/c1-3-15-9-11(13(16)8-14-2)10-6-4-5-7-12(10)15/h4-7,9,13-14,16H,3,8H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.43396  SlogP: 2.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074645  Sterimol/B1: 2.10495  Sterimol/B2: 2.96562  Sterimol/B3: 3.41478
  Sterimol/B4: 7.68999  Sterimol/L: 13.6276 
 
 Surface and Volume Properties
  Accessible surface: 456.587  Positive charged surface: 327.121  Negative charged surface: 125.742  Volume: 233.375
  Hydrophobic surface: 364.025  Hydrophilic surface: 92.562
 
 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


MMs02861909
PUBCHEM-ZINC02037396