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CHEMDIV-ZINC04118722

 MMsINC code: MMs00927854
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)CC)c(OC)cc1
InChI:   InChI=1/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-20-14-16(24)8-9-21(20)30-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.932 g/mol  logS: -5.37189  SlogP: 4.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454046  Sterimol/B1: 2.99174  Sterimol/B2: 3.59141  Sterimol/B3: 4.78331
  Sterimol/B4: 8.83051  Sterimol/L: 19.9195 
 
 Surface and Volume Properties
  Accessible surface: 705.929  Positive charged surface: 481.221  Negative charged surface: 215.697  Volume: 402.375
  Hydrophobic surface: 638.358  Hydrophilic surface: 67.571
 
 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


MMs00927855
CHEMDIV-ZINC04118722