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IBS-ZINC02134820

 MMsINC code: MMs01793727
Type: Ionized
Formula: C24H27N4O+
SMILES:   O=C(NCCC[NH+](C)C)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O/c1-16-9-11-17(12-10-16)22-23-19(18-7-4-5-8-20(18)26-23)15-21(27-22)24(29)25-13-6-14-28(2)3/h4-5,7-12,15,26H,6,13-14H2,1-3H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -5.50674  SlogP: 2.95592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522993  Sterimol/B1: 2.05945  Sterimol/B2: 3.833  Sterimol/B3: 3.83471
  Sterimol/B4: 13.306  Sterimol/L: 18.339 
 
 Surface and Volume Properties
  Accessible surface: 728.985  Positive charged surface: 497.152  Negative charged surface: 216.072  Volume: 400.125
  Hydrophobic surface: 602.703  Hydrophilic surface: 126.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01793726
IBS-ZINC02134820