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CHEMDIV-ZINC04793478

 MMsINC code: MMs00956869
Type: Neutral
Formula: C27H24ClN3O2
SMILES:   Clc1cc(ccc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C27H24ClN3O2/c1-16-12-13-22(21(28)14-16)29-26(32)24-18-9-4-5-10-19(18)27(33)31(3)25(24)20-15-30(2)23-11-7-6-8-17(20)23/h4-15,24-25H,1-3H3,(H,29,32)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.961 g/mol  logS: -6.6399  SlogP: 6.14402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152306  Sterimol/B1: 4.8312  Sterimol/B2: 4.9511  Sterimol/B3: 5.36449
  Sterimol/B4: 7.53386  Sterimol/L: 17.8037 
 
 Surface and Volume Properties
  Accessible surface: 715.547  Positive charged surface: 429.062  Negative charged surface: 282.278  Volume: 431.625
  Hydrophobic surface: 669.008  Hydrophilic surface: 46.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.