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NCID-ZINC05641033

 MMsINC code: MMs02482065
Type: Ionized
Formula: C25H27ClN3O5+
SMILES:   Clc1ccccc1-c1noc(C)c1C(O\N=C(\C)/c1cc(C[NH+]2CCOCC2)c(OC)cc1
)=O
InChI:   InChI=1/C25H26ClN3O5/c1-16(18-8-9-22(31-3)19(14-18)15-29-10-12-32-13-11-29)27-34-25(30)23-17(2)33-28-24(23)20-6-4-5-7-21(20)26/h4-9,14H,10-13,15H2,1-3H3/p+1/b27-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.96 g/mol  logS: -6.26651  SlogP: 3.57452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114682  Sterimol/B1: 4.36166  Sterimol/B2: 5.40818  Sterimol/B3: 5.55163
  Sterimol/B4: 6.02735  Sterimol/L: 18.5331 
 
 Surface and Volume Properties
  Accessible surface: 699.302  Positive charged surface: 463.472  Negative charged surface: 235.831  Volume: 450.125
  Hydrophobic surface: 608.572  Hydrophilic surface: 90.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02482064
NCID-ZINC05641033