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COMGENEX-ZINC04782441

 MMsINC code: MMs01160844
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCN2CCCC2)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C23H25ClN4O2/c1-30-20-9-4-6-17(14-20)21-16-22(23(29)25-10-13-27-11-2-3-12-27)28(26-21)19-8-5-7-18(24)15-19/h4-9,14-16H,2-3,10-13H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.932 g/mol  logS: -5.46796  SlogP: 4.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239533  Sterimol/B1: 3.21259  Sterimol/B2: 3.82036  Sterimol/B3: 4.0231
  Sterimol/B4: 10.4693  Sterimol/L: 20.3842 
 
 Surface and Volume Properties
  Accessible surface: 741.826  Positive charged surface: 470.634  Negative charged surface: 271.192  Volume: 405.625
  Hydrophobic surface: 676.49  Hydrophilic surface: 65.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01160845
COMGENEX-ZINC04782441