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IBS-ZINC00185341

 MMsINC code: MMs01731572
Type: Ionized
Formula: C17H26N3O2+
SMILES:   O=C(NC1(NC(=O)C)CC[NH+](C)C(C1C)c1ccccc1)C
InChI:   InChI=1/C17H25N3O2/c1-12-16(15-8-6-5-7-9-15)20(4)11-10-17(12,18-13(2)21)19-14(3)22/h5-9,12,16H,10-11H2,1-4H3,(H,18,21)(H,19,22)/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -2.40191  SlogP: 0.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325814  Sterimol/B1: 3.07797  Sterimol/B2: 3.33177  Sterimol/B3: 5.89785
  Sterimol/B4: 6.76651  Sterimol/L: 13.6962 
 
 Surface and Volume Properties
  Accessible surface: 548.247  Positive charged surface: 374.12  Negative charged surface: 174.127  Volume: 320.125
  Hydrophobic surface: 439.893  Hydrophilic surface: 108.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01731571
IBS-ZINC00185341