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COMGENEX-ZINC06775314

 MMsINC code: MMs01207461
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccccc1-c1nc(N(CC(C)C)CCC(O)=O)c2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3O2/c1-14(2)13-25(12-11-19(26)27)21-16-8-4-6-10-18(16)23-20(24-21)15-7-3-5-9-17(15)22/h3-10,14H,11-13H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -6.40155  SlogP: 4.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327502  Sterimol/B1: 3.71305  Sterimol/B2: 5.9697  Sterimol/B3: 6.24647
  Sterimol/B4: 7.14141  Sterimol/L: 14.5689 
 
 Surface and Volume Properties
  Accessible surface: 622.202  Positive charged surface: 355.209  Negative charged surface: 259.844  Volume: 363.625
  Hydrophobic surface: 462.782  Hydrophilic surface: 159.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01207462
COMGENEX-ZINC06775314