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IBS-ZINC04860312

 MMsINC code: MMs01902238
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C[NH+]1CC(CC(C1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-13(2)10-19(9-12)11-17(20)15-8-18-16-6-4-3-5-14(15)16/h3-6,8,12-13,18H,7,9-11H2,1-2H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.01088  SlogP: 1.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110998  Sterimol/B1: 2.22409  Sterimol/B2: 2.41737  Sterimol/B3: 6.0483
  Sterimol/B4: 6.10104  Sterimol/L: 15.3488 
 
 Surface and Volume Properties
  Accessible surface: 529.022  Positive charged surface: 364.888  Negative charged surface: 159.413  Volume: 289.125
  Hydrophobic surface: 414.031  Hydrophilic surface: 114.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01902237
IBS-ZINC04860312