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PHARMEK-ZINC01242598

 MMsINC code: MMs02618833
Type: Ionized
Formula: C31H29N4O6+
SMILES:   O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)C[NH+]3CCc4c(cccc4)C3CN3C(=O)
c4c(cccc4)C3=O)c2cc1
InChI:   InChI=1/C31H28N4O6/c1-40-19-11-12-23-24(15-19)32-28(31(39)41-2)27(23)33-26(36)17-34-14-13-18-7-3-4-8-20(18)25(34)16-35-29(37)21-9-5-6-10-22(21)30(35)38/h3-12,15,25,32H,13-14,16-17H2,1-2H3,(H,33,36)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.595 g/mol  logS: -6.63136  SlogP: 2.47557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128132  Sterimol/B1: 2.98584  Sterimol/B2: 3.42138  Sterimol/B3: 5.67666
  Sterimol/B4: 11.9357  Sterimol/L: 17.7864 
 
 Surface and Volume Properties
  Accessible surface: 815.456  Positive charged surface: 559.804  Negative charged surface: 250.078  Volume: 519.375
  Hydrophobic surface: 683.696  Hydrophilic surface: 131.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02618832
PHARMEK-ZINC01242598