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CHEMDIV-ZINC06721110

 MMsINC code: MMs01000631
Type: Neutral
Formula: C14H18N2O2
SMILES:   OC(=O)C(n1c2c(nc1CCCC)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-3-4-9-13-15-11-7-5-6-8-12(11)16(13)10(2)14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -3.24614  SlogP: 3.11997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11716  Sterimol/B1: 2.63504  Sterimol/B2: 4.28456  Sterimol/B3: 4.64444
  Sterimol/B4: 6.15223  Sterimol/L: 13.989 
 
 Surface and Volume Properties
  Accessible surface: 480.053  Positive charged surface: 310.409  Negative charged surface: 169.644  Volume: 249.125
  Hydrophobic surface: 332.589  Hydrophilic surface: 147.464
 
 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


MMs01000632
CHEMDIV-ZINC06721110