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IBS-ZINC06665157

 MMsINC code: MMs01964203
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O(CC[NH+]1CCCCC1)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C23H27N3O2/c1-17-22(18-8-4-2-5-9-18)23(25-24-17)20-11-10-19(16-21(20)27)28-15-14-26-12-6-3-7-13-26/h2,4-5,8-11,16,27H,3,6-7,12-15H2,1H3,(H,24,25)/p+1

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Potential Energy
Epot(MMFF94)=60.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -5.27195  SlogP: 3.20532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581538  Sterimol/B1: 3.40938  Sterimol/B2: 4.09042  Sterimol/B3: 4.41084
  Sterimol/B4: 7.33868  Sterimol/L: 18.441 
 
 Surface and Volume Properties
  Accessible surface: 684.303  Positive charged surface: 495.49  Negative charged surface: 188.814  Volume: 387.625
  Hydrophobic surface: 576.322  Hydrophilic surface: 107.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs01964202
IBS-ZINC06665157