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ANALYTICONDISCOVERY-ZINC05399798

 MMsINC code: MMs00036388
Type: Ionized
Formula: C29H27ClN3O+
SMILES:   Clc1ccc(cc1)\C=C\C=1C=CC(=O)N2C=1C1CC(C2)C[NH+](C1)Cc1cc2c(n
c1)cccc2
InChI:   InChI=1/C29H26ClN3O/c30-26-10-6-20(7-11-26)5-8-23-9-12-28(34)33-18-22-14-25(29(23)33)19-32(17-22)16-21-13-24-3-1-2-4-27(24)31-15-21/h1-13,15,22,25H,14,16-19H2/p+1/b8-5+/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.008 g/mol  logS: -6.7764  SlogP: 4.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327397  Sterimol/B1: 2.097  Sterimol/B2: 4.06276  Sterimol/B3: 6.80379
  Sterimol/B4: 10.1043  Sterimol/L: 15.0559 
 
 Surface and Volume Properties
  Accessible surface: 686.034  Positive charged surface: 407.752  Negative charged surface: 273.173  Volume: 456.75
  Hydrophobic surface: 618.994  Hydrophilic surface: 67.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00036387
ANALYTICONDISCOVERY-ZINC05399798