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COMGENEX-ZINC05095569

 MMsINC code: MMs01173832
Type: Ionized
Formula: C19H23ClN5O+
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2n(ccc2)C)ccc1
InChI:   InChI=1/C19H22ClN5O/c1-23(2)11-9-21-19(26)18-13-16(17-8-5-10-24(17)3)22-25(18)15-7-4-6-14(20)12-15/h4-8,10,12-13H,9,11H2,1-3H3,(H,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -3.14684  SlogP: 1.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464846  Sterimol/B1: 2.36836  Sterimol/B2: 2.73849  Sterimol/B3: 4.24367
  Sterimol/B4: 11.636  Sterimol/L: 16.8706 
 
 Surface and Volume Properties
  Accessible surface: 660.665  Positive charged surface: 424.538  Negative charged surface: 236.127  Volume: 362.75
  Hydrophobic surface: 533.213  Hydrophilic surface: 127.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01173831
COMGENEX-ZINC05095569