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IBS-ZINC06660479

 MMsINC code: MMs01960874
Type: Ionized
Formula: C23H26ClN4O2+
SMILES:   Clc1ccccc1C1C2=C(Oc3c1ccc(O)c3)N=CN(CC[NH+](CC)CC)C2=N
InChI:   InChI=1/C23H25ClN4O2/c1-3-27(4-2)11-12-28-14-26-23-21(22(28)25)20(16-7-5-6-8-18(16)24)17-10-9-15(29)13-19(17)30-23/h5-10,13-14,20,25,29H,3-4,11-12H2,1-2H3/p+1/b25-22+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.94 g/mol  logS: -5.91352  SlogP: 3.02737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11097  Sterimol/B1: 2.93653  Sterimol/B2: 4.10265  Sterimol/B3: 6.35381
  Sterimol/B4: 7.12774  Sterimol/L: 17.7261 
 
 Surface and Volume Properties
  Accessible surface: 689.616  Positive charged surface: 427.343  Negative charged surface: 262.272  Volume: 407.625
  Hydrophobic surface: 512.724  Hydrophilic surface: 176.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01960873
IBS-ZINC06660479