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PUBCHEM-ZINC03602506

 MMsINC code: MMs03019314
Type: Ionized
Formula: C19H32N3O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C19H31N3O3/c1-14(2)20-12-17(23)13-25-18-10-8-16(9-11-18)22-19(24)21-15-6-4-3-5-7-15/h8-11,14-15,17,20,23H,3-7,12-13H2,1-2H3,(H2,21,22,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.14414  SlogP: 1.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302336  Sterimol/B1: 3.17609  Sterimol/B2: 3.68255  Sterimol/B3: 3.77685
  Sterimol/B4: 5.50729  Sterimol/L: 22.4605 
 
 Surface and Volume Properties
  Accessible surface: 695.086  Positive charged surface: 521.782  Negative charged surface: 173.304  Volume: 365.375
  Hydrophobic surface: 540.809  Hydrophilic surface: 154.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03019313
PUBCHEM-ZINC03602506