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IBS-ZINC06665061

 MMsINC code: MMs01964102
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O(CC[NH+]1CCC(CC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C25H31N3O3/c1-17-10-12-28(13-11-17)14-15-31-21-8-9-22(23(29)16-21)25-24(18(2)26-27-25)19-4-6-20(30-3)7-5-19/h4-9,16-17,29H,10-15H2,1-3H3,(H,26,27)/p+1

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Potential Energy
Epot(MMFF94)=73.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.83755  SlogP: 3.45992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656281  Sterimol/B1: 3.55503  Sterimol/B2: 3.6809  Sterimol/B3: 4.95237
  Sterimol/B4: 9.63424  Sterimol/L: 19.1675 
 
 Surface and Volume Properties
  Accessible surface: 752.954  Positive charged surface: 571.671  Negative charged surface: 181.283  Volume: 427.875
  Hydrophobic surface: 615.057  Hydrophilic surface: 137.897
 
 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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MMs01964101
IBS-ZINC06665061