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CHEMDIV-ZINC06782663

 MMsINC code: MMs01022570
Type: Neutral
Formula: C18H26N2O
SMILES:   O=C(NCCC(C)C)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H26N2O/c1-14(2)11-12-19-18(21)10-6-7-15-13-20(3)17-9-5-4-8-16(15)17/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -3.4195  SlogP: 4.02247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452823  Sterimol/B1: 2.21098  Sterimol/B2: 3.69608  Sterimol/B3: 5.02277
  Sterimol/B4: 6.33209  Sterimol/L: 18.6292 
 
 Surface and Volume Properties
  Accessible surface: 607.254  Positive charged surface: 435.502  Negative charged surface: 166.938  Volume: 313.75
  Hydrophobic surface: 502.186  Hydrophilic surface: 105.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.