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CHEMDIV-ZINC02469803

 MMsINC code: MMs00879126
Type: Neutral
Formula: C19H26N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCC(CC1)C)CC
InChI:   InChI=1/C19H26N2O/c1-4-15-5-6-18-16(11-15)19(22)17(14(3)20-18)12-21-9-7-13(2)8-10-21/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.05482  SlogP: 4.30949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843802  Sterimol/B1: 2.39574  Sterimol/B2: 3.20395  Sterimol/B3: 4.1813
  Sterimol/B4: 8.29713  Sterimol/L: 15.5268 
 
 Surface and Volume Properties
  Accessible surface: 561.805  Positive charged surface: 404.055  Negative charged surface: 153.22  Volume: 314.375
  Hydrophobic surface: 471.368  Hydrophilic surface: 90.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00879127
CHEMDIV-ZINC02469803