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PUBCHEM-ZINC00316317

 MMsINC code: MMs02652833
Type: Neutral
Formula: C14H18N2O2
SMILES:   OC(=O)C(Cn1c2c(nc1C(C)C)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-9(2)13-15-11-6-4-5-7-12(11)16(13)8-10(3)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.17395  SlogP: 3.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170596  Sterimol/B1: 2.19986  Sterimol/B2: 2.49677  Sterimol/B3: 4.49144
  Sterimol/B4: 8.49427  Sterimol/L: 11.8983 
 
 Surface and Volume Properties
  Accessible surface: 468.166  Positive charged surface: 290.888  Negative charged surface: 177.277  Volume: 248.875
  Hydrophobic surface: 304.627  Hydrophilic surface: 163.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02652834
PUBCHEM-ZINC00316317