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NCID-ZINC01591923

 MMsINC code: MMs02246477
Type: Neutral
Formula: C21H32ClN3O
SMILES:   Clc1c2c(nccc2)c(NCCCN(CC(C)C)CC(C)C)cc1OC
InChI:   InChI=1/C21H32ClN3O/c1-15(2)13-25(14-16(3)4)11-7-10-23-18-12-19(26-5)20(22)17-8-6-9-24-21(17)18/h6,8-9,12,15-16,23H,7,10-11,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.96 g/mol  logS: -4.11571  SlogP: 5.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812543  Sterimol/B1: 2.4117  Sterimol/B2: 5.19302  Sterimol/B3: 6.36426
  Sterimol/B4: 6.57671  Sterimol/L: 17.0643 
 
 Surface and Volume Properties
  Accessible surface: 691.658  Positive charged surface: 498.369  Negative charged surface: 187.6  Volume: 391.25
  Hydrophobic surface: 583.094  Hydrophilic surface: 108.564
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02246478
NCID-ZINC01591923