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ENAMINE-ZINC05688977

 MMsINC code: MMs01633393
Type: Neutral
Formula: C20H26ClN3O2
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)c1oc(cc1)CN(CC)CC
InChI:   InChI=1/C20H26ClN3O2/c1-3-22(4-2)15-16-9-10-19(26-16)20(25)24-13-11-23(12-14-24)18-8-6-5-7-17(18)21/h5-10H,3-4,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.9 g/mol  logS: -4.46026  SlogP: 4.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109066  Sterimol/B1: 2.32743  Sterimol/B2: 2.91525  Sterimol/B3: 6.72824
  Sterimol/B4: 7.33741  Sterimol/L: 16.9052 
 
 Surface and Volume Properties
  Accessible surface: 644.515  Positive charged surface: 411.855  Negative charged surface: 232.659  Volume: 368.625
  Hydrophobic surface: 548.725  Hydrophilic surface: 95.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01633394
ENAMINE-ZINC05688977