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COMGENEX-ZINC04925089

 MMsINC code: MMs01169720
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1ccccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C24H27ClN4O/c1-17-9-10-18(2)22(15-17)29-23(24(30)26-11-14-28-12-5-6-13-28)16-21(27-29)19-7-3-4-8-20(19)25/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -6.05197  SlogP: 4.63514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644448  Sterimol/B1: 2.41343  Sterimol/B2: 2.87016  Sterimol/B3: 6.74053
  Sterimol/B4: 7.50048  Sterimol/L: 19.6207 
 
 Surface and Volume Properties
  Accessible surface: 690.222  Positive charged surface: 420.519  Negative charged surface: 269.703  Volume: 410.75
  Hydrophobic surface: 642.381  Hydrophilic surface: 47.841
 
 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


MMs01169721
COMGENEX-ZINC04925089