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CHEMDIV-ZINC00253829

 MMsINC code: MMs00846599
Type: Ionized
Formula: C17H28N3O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1c(C)c(n(C)c1C)C(OCC)=O
InChI:   InChI=1/C17H27N3O4/c1-5-24-17(22)15-12(2)14(13(3)19(15)4)16(21)18-6-7-20-8-10-23-11-9-20/h5-11H2,1-4H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -1.36894  SlogP: -0.17726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597896  Sterimol/B1: 2.4981  Sterimol/B2: 4.48947  Sterimol/B3: 4.72637
  Sterimol/B4: 5.01971  Sterimol/L: 19.0097 
 
 Surface and Volume Properties
  Accessible surface: 622.111  Positive charged surface: 493.802  Negative charged surface: 128.309  Volume: 340.875
  Hydrophobic surface: 490.711  Hydrophilic surface: 131.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00846598
CHEMDIV-ZINC00253829