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IBS-ZINC06665384

 MMsINC code: MMs01964360
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O(CC[NH+]1CCCCC1)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C24H29N3O3/c1-17-23(18-6-8-19(29-2)9-7-18)24(26-25-17)21-11-10-20(16-22(21)28)30-15-14-27-12-4-3-5-13-27/h6-11,16,28H,3-5,12-15H2,1-2H3,(H,25,26)/p+1

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Potential Energy
Epot(MMFF94)=69.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.32233  SlogP: 3.21392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561434  Sterimol/B1: 3.36925  Sterimol/B2: 3.54332  Sterimol/B3: 4.41732
  Sterimol/B4: 9.65137  Sterimol/L: 18.2853 
 
 Surface and Volume Properties
  Accessible surface: 725.898  Positive charged surface: 552.744  Negative charged surface: 173.153  Volume: 410.25
  Hydrophobic surface: 607.457  Hydrophilic surface: 118.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs01964359
IBS-ZINC06665384