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ASINEX-ZINC00029949

 MMsINC code: MMs00060032
Type: Neutral
Formula: C14H20N2O
SMILES:   O=C(N1CCN(CC1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H20N2O/c1-11-4-5-13(10-12(11)2)14(17)16-8-6-15(3)7-9-16/h4-5,10H,6-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -2.41959  SlogP: 1.69104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113105  Sterimol/B1: 2.39452  Sterimol/B2: 3.64813  Sterimol/B3: 3.69536
  Sterimol/B4: 5.45221  Sterimol/L: 14.142 
 
 Surface and Volume Properties
  Accessible surface: 471.899  Positive charged surface: 355.165  Negative charged surface: 116.734  Volume: 246.125
  Hydrophobic surface: 435.326  Hydrophilic surface: 36.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00060033
ASINEX-ZINC00029949