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NCID-ZINC02041502

 MMsINC code: MMs02379044
Type: Neutral
Formula: C15H22N2O2
SMILES:   OC1c2c3c(n(c2CN(C1)C)C)CC(CC3=O)(C)C
InChI:   InChI=1/C15H22N2O2/c1-15(2)5-9-13(11(18)6-15)14-10(17(9)4)7-16(3)8-12(14)19/h12,19H,5-8H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.42217  SlogP: 2.38007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802548  Sterimol/B1: 1.98057  Sterimol/B2: 4.59879  Sterimol/B3: 4.76739
  Sterimol/B4: 5.13121  Sterimol/L: 13.861 
 
 Surface and Volume Properties
  Accessible surface: 481.095  Positive charged surface: 386.527  Negative charged surface: 94.568  Volume: 267
  Hydrophobic surface: 360.573  Hydrophilic surface: 120.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02379045
NCID-ZINC02041502