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CHEMBLOCK-ZINC00712309

 MMsINC code: MMs00507443
Type: Neutral
Formula: C25H21ClN2O
SMILES:   Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C25H21ClN2O/c1-16-5-4-6-18(15-16)25(29)28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-9-11-19(26)12-10-17/h2-12,15,24,27H,13-14H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.909 g/mol  logS: -6.79572  SlogP: 6.01309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246885  Sterimol/B1: 2.3929  Sterimol/B2: 4.06536  Sterimol/B3: 5.61008
  Sterimol/B4: 11.2021  Sterimol/L: 15.6971 
 
 Surface and Volume Properties
  Accessible surface: 640.938  Positive charged surface: 332.454  Negative charged surface: 303.336  Volume: 383.125
  Hydrophobic surface: 594.344  Hydrophilic surface: 46.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.