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IBS-ZINC06665216

 MMsINC code: MMs01964252
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O(CC[NH+]1CCCCC1)c1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1C
InChI:   InChI=1/C24H29N3O3/c1-17-22(30-15-14-27-12-4-3-5-13-27)11-10-20(24(17)28)23-21(16-25-26-23)18-6-8-19(29-2)9-7-18/h6-11,16,28H,3-5,12-15H2,1-2H3,(H,25,26)/p+1

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Potential Energy
Epot(MMFF94)=73.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.16941  SlogP: 3.21392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559912  Sterimol/B1: 2.57367  Sterimol/B2: 3.39257  Sterimol/B3: 5.26788
  Sterimol/B4: 9.69411  Sterimol/L: 17.5448 
 
 Surface and Volume Properties
  Accessible surface: 723.324  Positive charged surface: 549.309  Negative charged surface: 174.016  Volume: 409.75
  Hydrophobic surface: 594.84  Hydrophilic surface: 128.484
 
 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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MMs01964251
IBS-ZINC06665216