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IBS-ZINC06665007

 MMsINC code: MMs01964040
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1)C
InChI:   InChI=1/C24H29N3O3/c1-16-14-27(15-17(2)30-16)11-12-29-20-9-10-21(22(28)13-20)24-23(18(3)25-26-24)19-7-5-4-6-8-19/h4-10,13,16-17,28H,11-12,14-15H2,1-3H3,(H,25,26)/p+1/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=96.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.4637  SlogP: 2.82862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660692  Sterimol/B1: 3.53269  Sterimol/B2: 4.07969  Sterimol/B3: 4.79962
  Sterimol/B4: 7.32726  Sterimol/L: 18.5072 
 
 Surface and Volume Properties
  Accessible surface: 721.306  Positive charged surface: 508.914  Negative charged surface: 212.392  Volume: 413.5
  Hydrophobic surface: 565.911  Hydrophilic surface: 155.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01964039
IBS-ZINC06665007