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PHARMEK-ZINC01757828

 MMsINC code: MMs02621701
Type: Ionized
Formula: C26H30ClN2O4+
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+]2CCOCC2)C(=O)C\1=O)c1ccc(c
c1)C(C)C
InChI:   InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,23,30H,11-16H2,1-2H3/p+1/b24-22+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.989 g/mol  logS: -6.26623  SlogP: 2.8957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103176  Sterimol/B1: 2.50503  Sterimol/B2: 3.58254  Sterimol/B3: 4.61511
  Sterimol/B4: 10.6495  Sterimol/L: 19.2166 
 
 Surface and Volume Properties
  Accessible surface: 756.595  Positive charged surface: 490.344  Negative charged surface: 266.251  Volume: 457.25
  Hydrophobic surface: 584.91  Hydrophilic surface: 171.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02621695
PHARMEK-ZINC01757828