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IBS-ZINC06669844

 MMsINC code: MMs01965213
Type: Ionized
Formula: C18H22N3O4+
SMILES:   O=C1N(C(=O)CC1[NH+]1CCC(CC1)C(=O)N)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H21N3O4/c1-11(22)12-2-4-14(5-3-12)21-16(23)10-15(18(21)25)20-8-6-13(7-9-20)17(19)24/h2-5,13,15H,6-10H2,1H3,(H2,19,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -2.67224  SlogP: -0.6987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778278  Sterimol/B1: 2.5016  Sterimol/B2: 3.47041  Sterimol/B3: 3.84042
  Sterimol/B4: 7.60775  Sterimol/L: 17.5924 
 
 Surface and Volume Properties
  Accessible surface: 579.697  Positive charged surface: 376.354  Negative charged surface: 203.343  Volume: 324.125
  Hydrophobic surface: 363.461  Hydrophilic surface: 216.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01965212
IBS-ZINC06669844