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NCID-ZINC01871568

 MMsINC code: MMs02376416
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC1c2c3c([nH]c2CN(C1)C)CC(CC3=O)(C)C
InChI:   InChI=1/C14H20N2O2/c1-14(2)4-8-12(10(17)5-14)13-9(15-8)6-16(3)7-11(13)18/h11,15,18H,4-7H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.52816  SlogP: 2.01047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727995  Sterimol/B1: 3.20375  Sterimol/B2: 3.50937  Sterimol/B3: 3.82558
  Sterimol/B4: 5.10981  Sterimol/L: 13.9589 
 
 Surface and Volume Properties
  Accessible surface: 462.529  Positive charged surface: 365.156  Negative charged surface: 97.3734  Volume: 247.5
  Hydrophobic surface: 315.414  Hydrophilic surface: 147.115
 
 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


MMs02376417
NCID-ZINC01871568