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PUBCHEM-ZINC06703266

 MMsINC code: MMs03843415
Type: Neutral
Formula: C19H26N2O
SMILES:   OC(CNCc1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C19H26N2O/c1-3-21(4-2)18-12-10-16(11-13-18)14-20-15-19(22)17-8-6-5-7-9-17/h5-13,19-20,22H,3-4,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.27257  SlogP: 3.7179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359226  Sterimol/B1: 2.3202  Sterimol/B2: 3.14848  Sterimol/B3: 3.82482
  Sterimol/B4: 6.57969  Sterimol/L: 18.778 
 
 Surface and Volume Properties
  Accessible surface: 609.053  Positive charged surface: 403.399  Negative charged surface: 205.654  Volume: 327.125
  Hydrophobic surface: 495.674  Hydrophilic surface: 113.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03843416
PUBCHEM-ZINC06703266