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AURORAFEINCHEMIE-ZINC03999540

 MMsINC code: MMs00460149
Type: Ionized
Formula: C23H31N2O2+
SMILES:   OCC(=O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1
InChI:   InChI=1/C23H30N2O2/c26-15-18(27)14-24-11-12-25-21-10-9-17(16-5-2-1-3-6-16)13-20(21)19-7-4-8-22(24)23(19)25/h9-10,13,16,22,26H,1-8,11-12,14-15H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.38181  SlogP: 2.88817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461876  Sterimol/B1: 2.83161  Sterimol/B2: 3.21171  Sterimol/B3: 4.20039
  Sterimol/B4: 7.15576  Sterimol/L: 20.3284 
 
 Surface and Volume Properties
  Accessible surface: 648.95  Positive charged surface: 506.455  Negative charged surface: 137.262  Volume: 376.875
  Hydrophobic surface: 549.872  Hydrophilic surface: 99.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00460148
AURORAFEINCHEMIE-ZINC03999540