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COMGENEX-ZINC06689060

 MMsINC code: MMs01184144
Type: Tautomer
Formula: C17H22ClN3O3
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)COC)CCOC
InChI:   InChI=1/C17H22ClN3O3/c1-23-9-8-21(17(22)13-24-2)12-16-19-6-7-20(16)11-14-4-3-5-15(18)10-14/h3-7,10H,8-9,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.834 g/mol  logS: -2.54254  SlogP: 2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237749  Sterimol/B1: 2.22723  Sterimol/B2: 4.48591  Sterimol/B3: 7.17548
  Sterimol/B4: 8.05045  Sterimol/L: 14.8821 
 
 Surface and Volume Properties
  Accessible surface: 619.636  Positive charged surface: 442.406  Negative charged surface: 177.23  Volume: 335.375
  Hydrophobic surface: 552.613  Hydrophilic surface: 67.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01184143
COMGENEX-ZINC06689060