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ANALYTICONDISCOVERY-ZINC03841896

 MMsINC code: MMs00028671
Type: Ionized
Formula: C27H25ClN3O+
SMILES:   Clc1ccc(cc1)C=1C=CC(=O)N2C=1C1CC(C2)C[NH+](C1)Cc1cc2c(nc1)cc
cc2
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/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.97 g/mol  logS: -5.95713  SlogP: 3.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362874  Sterimol/B1: 3.98106  Sterimol/B2: 4.25899  Sterimol/B3: 6.58816
  Sterimol/B4: 7.94778  Sterimol/L: 14.2947 
 
 Surface and Volume Properties
  Accessible surface: 647.251  Positive charged surface: 392.572  Negative charged surface: 252.416  Volume: 426.625
  Hydrophobic surface: 577.208  Hydrophilic surface: 70.043
 
 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: 1
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Parent related molecule:


MMs00028670
ANALYTICONDISCOVERY-ZINC03841896