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CHEMDIV-ZINC04564876

 MMsINC code: MMs00937834
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)CC)ccc1OC
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)26-16-8-9-21(30-2)20(24)14-16/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)=181.188 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: 0.0293014  Sterimol/B1: 2.42077  Sterimol/B2: 2.79404  Sterimol/B3: 4.46022
  Sterimol/B4: 8.92654  Sterimol/L: 21.9253 
 
 Surface and Volume Properties
  Accessible surface: 713.852  Positive charged surface: 487.516  Negative charged surface: 216.56  Volume: 401.625
  Hydrophobic surface: 639.454  Hydrophilic surface: 74.398
 
 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


MMs00937835
CHEMDIV-ZINC04564876