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ENAMINE-ZINC06552496

 MMsINC code: MMs01672292
Type: Neutral
Formula: C16H26N3O3+
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C([NH2+]CCCO)C)cc1
InChI:   InChI=1/C16H25N3O3/c1-13(17-7-2-10-20)16(21)18-14-3-5-15(6-4-14)19-8-11-22-12-9-19/h3-6,13,17,20H,2,7-12H2,1H3,(H,18,21)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -1.87485  SlogP: -0.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301064  Sterimol/B1: 2.29658  Sterimol/B2: 2.44476  Sterimol/B3: 4.81864
  Sterimol/B4: 5.7763  Sterimol/L: 20.228 
 
 Surface and Volume Properties
  Accessible surface: 609.919  Positive charged surface: 470.089  Negative charged surface: 139.83  Volume: 316.25
  Hydrophobic surface: 452.612  Hydrophilic surface: 157.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01672293
ENAMINE-ZINC06552496