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CHEMDIV-ZINC04914287

 MMsINC code: MMs00965766
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2c1C(N(C2=O)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H17ClN4O/c1-14-4-10-18(11-5-14)28-22(16-3-2-12-25-13-16)19-20(26-27-21(19)23(28)29)15-6-8-17(24)9-7-15/h2-13,22H,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -6.07339  SlogP: 5.27882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969636  Sterimol/B1: 3.26292  Sterimol/B2: 4.40175  Sterimol/B3: 5.22561
  Sterimol/B4: 6.74637  Sterimol/L: 17.522 
 
 Surface and Volume Properties
  Accessible surface: 626.344  Positive charged surface: 332.813  Negative charged surface: 293.531  Volume: 368.5
  Hydrophobic surface: 506.992  Hydrophilic surface: 119.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.