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ENAMINE-ZINC04863798

 MMsINC code: MMs01558469
Type: Neutral
Formula: C24H19ClN3+
SMILES:   Clc1ccc(cc1)C1=Nc2[nH+]c(cn2C(C1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H18ClN3/c25-20-13-11-18(12-14-20)21-15-23(19-9-5-2-6-10-19)28-16-22(27-24(28)26-21)17-7-3-1-4-8-17/h1-14,16,23H,15H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.89 g/mol  logS: -7.61213  SlogP: 5.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527427  Sterimol/B1: 3.42806  Sterimol/B2: 3.52093  Sterimol/B3: 4.05792
  Sterimol/B4: 10.0004  Sterimol/L: 18.6615 
 
 Surface and Volume Properties
  Accessible surface: 657.291  Positive charged surface: 361.588  Negative charged surface: 295.703  Volume: 375.375
  Hydrophobic surface: 600.563  Hydrophilic surface: 56.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01558470
ENAMINE-ZINC04863798