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IBS-ZINC05460754

 MMsINC code: MMs01950648
Type: Neutral
Formula: C22H18Cl2N3+
SMILES:   Clc1c(cccc1Cl)C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-16-10-6-9-15(21(16)24)20-13-18(14-7-2-1-3-8-14)26-22-25-17-11-4-5-12-19(17)27(20)22/h1-12,18,20H,13H2,(H,25,26)/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.313 g/mol  logS: -7.42739  SlogP: 6.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242779  Sterimol/B1: 2.61955  Sterimol/B2: 5.59699  Sterimol/B3: 6.15101
  Sterimol/B4: 6.74535  Sterimol/L: 13.5165 
 
 Surface and Volume Properties
  Accessible surface: 605.567  Positive charged surface: 313.121  Negative charged surface: 292.446  Volume: 365
  Hydrophobic surface: 546.43  Hydrophilic surface: 59.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01950649
IBS-ZINC05460754