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CHEMDIV-ZINC04734039

 MMsINC code: MMs00946143
Type: Ionized
Formula: C26H37N4O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCC[NH+](CCC)CCC)c1cccnc1
InChI:   InChI=1/C26H36N4O4/c1-6-12-30(13-7-2)14-11-28-25(31)23-19-15-21(33-4)22(34-5)16-20(19)26(32)29(3)24(23)18-9-8-10-27-17-18/h8-10,15-17,23-24H,6-7,11-14H2,1-5H3,(H,28,31)/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.606 g/mol  logS: -3.198  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166303  Sterimol/B1: 2.21676  Sterimol/B2: 3.70489  Sterimol/B3: 5.59853
  Sterimol/B4: 10.5675  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 816.146  Positive charged surface: 651.205  Negative charged surface: 164.942  Volume: 480.875
  Hydrophobic surface: 671.728  Hydrophilic surface: 144.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00946142
CHEMDIV-ZINC04734039