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PUBCHEM-ZINC05846973

 MMsINC code: MMs03414257
Type: Ionized
Formula: C26H35N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NC(CCC[NH+](CC)CC)C)C
InChI:   InChI=1/C26H34N4O/c1-6-30(7-2)14-8-9-17(3)28-26-23-16-22-21-15-19(31-5)10-11-24(21)29-25(22)18(4)20(23)12-13-27-26/h10-13,15-17,29H,6-9,14H2,1-5H3,(H,27,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.593 g/mol  logS: -5.71844  SlogP: 4.69162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164588  Sterimol/B1: 1.969  Sterimol/B2: 4.71623  Sterimol/B3: 8.07967
  Sterimol/B4: 9.65477  Sterimol/L: 17.5934 
 
 Surface and Volume Properties
  Accessible surface: 785.085  Positive charged surface: 566.727  Negative charged surface: 196.149  Volume: 449.125
  Hydrophobic surface: 666.148  Hydrophilic surface: 118.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03414256
PUBCHEM-ZINC05846973