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ANALYTICONDISCOVERY-ZINC03841896

 MMsINC code: MMs00028670
Type: Neutral
Formula: C27H24ClN3O
SMILES:   Clc1ccc(cc1)C=1C=CC(=O)N2C=1C1CC(CN(C1)Cc1cc3c(nc1)cccc3)C2
InChI:   InChI=1/C27H24ClN3O/c28-23-7-5-20(6-8-23)24-9-10-26(32)31-16-19-12-22(27(24)31)17-30(15-19)14-18-11-21-3-1-2-4-25(21)29-13-18/h1-11,13,19,22H,12,14-17H2/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.962 g/mol  logS: -5.98152  SlogP: 5.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34067  Sterimol/B1: 3.5057  Sterimol/B2: 4.76171  Sterimol/B3: 5.61423
  Sterimol/B4: 9.5543  Sterimol/L: 13.9639 
 
 Surface and Volume Properties
  Accessible surface: 642.158  Positive charged surface: 378.175  Negative charged surface: 261.388  Volume: 416.875
  Hydrophobic surface: 587.889  Hydrophilic surface: 54.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00028671
ANALYTICONDISCOVERY-ZINC03841896