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ENAMINE-ZINC02639110

 MMsINC code: MMs01267829
Type: Neutral
Formula: C20H26N2O2
SMILES:   OC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)CO
InChI:   InChI=1/C20H26N2O2/c23-16-19(24)15-21-11-13-22(14-12-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -2.66588  SlogP: 1.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107351  Sterimol/B1: 2.42473  Sterimol/B2: 3.45069  Sterimol/B3: 4.26323
  Sterimol/B4: 9.22669  Sterimol/L: 15.6323 
 
 Surface and Volume Properties
  Accessible surface: 601.642  Positive charged surface: 425.149  Negative charged surface: 176.493  Volume: 337.5
  Hydrophobic surface: 505.062  Hydrophilic surface: 96.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01267830
ENAMINE-ZINC02639110