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COMGENEX-ZINC05095569

 MMsINC code: MMs01173831
Type: Neutral
Formula: C19H22ClN5O
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.872 g/mol  logS: -3.17123  SlogP: 3.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381183  Sterimol/B1: 2.73958  Sterimol/B2: 3.40501  Sterimol/B3: 3.90298
  Sterimol/B4: 11.7651  Sterimol/L: 16.6834 
 
 Surface and Volume Properties
  Accessible surface: 662.472  Positive charged surface: 420.613  Negative charged surface: 241.859  Volume: 358.375
  Hydrophobic surface: 587.525  Hydrophilic surface: 74.947
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01173832
COMGENEX-ZINC05095569