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CHEMDIV-ZINC00212719

 MMsINC code: MMs00840967
Type: Neutral
Formula: C20H32N2O3
SMILES:   O1C(CN(CC1C)C1CCN(CC1)Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C20H32N2O3/c1-15-12-22(13-16(2)25-15)18-7-9-21(10-8-18)14-17-5-6-19(23-3)20(11-17)24-4/h5-6,11,15-16,18H,7-10,12-14H2,1-4H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.487 g/mol  logS: -2.75326  SlogP: 3.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165624  Sterimol/B1: 2.33258  Sterimol/B2: 3.51636  Sterimol/B3: 6.71661
  Sterimol/B4: 7.07378  Sterimol/L: 16.8293 
 
 Surface and Volume Properties
  Accessible surface: 649.145  Positive charged surface: 536.014  Negative charged surface: 113.13  Volume: 361.25
  Hydrophobic surface: 570.499  Hydrophilic surface: 78.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00840968
CHEMDIV-ZINC00212719