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COMGENEX-ZINC04764142

 MMsINC code: MMs01158927
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCN(C)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H25ClN4O/c1-15-9-10-17(13-16(15)2)19-14-21(22(28)24-11-12-26(3)4)27(25-19)20-8-6-5-7-18(20)23/h5-10,13-14H,11-12H2,1-4H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.81304  SlogP: 4.10094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277273  Sterimol/B1: 3.51311  Sterimol/B2: 3.53577  Sterimol/B3: 4.3865
  Sterimol/B4: 6.61058  Sterimol/L: 19.5405 
 
 Surface and Volume Properties
  Accessible surface: 677.322  Positive charged surface: 421.879  Negative charged surface: 255.443  Volume: 390.375
  Hydrophobic surface: 619.967  Hydrophilic surface: 57.355
 
 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


MMs01158928
COMGENEX-ZINC04764142