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PUBCHEM-ZINC03870533

 MMsINC code: MMs03079691
Type: Ionized
Formula: C28H42N7O3+
SMILES:   O(C)c1cc(cc(OC)c1)-c1cc2c(nc1NC(=O)NC(C)(C)C)nc(nc2)NCCCC[NH
+](CC)CC
InChI:   InChI=1/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.69 g/mol  logS: -7.30634  SlogP: 3.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407865  Sterimol/B1: 3.03987  Sterimol/B2: 6.84976  Sterimol/B3: 6.85271
  Sterimol/B4: 7.044  Sterimol/L: 23.38 
 
 Surface and Volume Properties
  Accessible surface: 967.283  Positive charged surface: 768.018  Negative charged surface: 193.199  Volume: 539.625
  Hydrophobic surface: 721.275  Hydrophilic surface: 246.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03079690
PUBCHEM-ZINC03870533