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PUBCHEM-ZINC06469986

 MMsINC code: MMs03751480
Type: Ionized
Formula: C17H24N3O2+
SMILES:   O(C(=O)CCc1c[nH]c(\C=C/2\N=CC(CC[NH3+])=C\2C)c1C)C
InChI:   InChI=1/C17H23N3O2/c1-11-13(4-5-17(21)22-3)9-19-15(11)8-16-12(2)14(6-7-18)10-20-16/h8-10,19H,4-7,18H2,1-3H3/p+1/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -1.36895  SlogP: 1.80249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0762212  Sterimol/B1: 2.09659  Sterimol/B2: 4.06388  Sterimol/B3: 5.8431
  Sterimol/B4: 6.8664  Sterimol/L: 16.3081 
 
 Surface and Volume Properties
  Accessible surface: 597.515  Positive charged surface: 467.569  Negative charged surface: 129.946  Volume: 313
  Hydrophobic surface: 390.818  Hydrophilic surface: 206.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03751479
PUBCHEM-ZINC06469986