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PUBCHEM-ZINC05898933

 MMsINC code: MMs03435048
Type: Ionized
Formula: C19H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C19H23N3O4/c1-12(19(25)26)21-17(23)14-8-6-13(7-9-14)10-22-11-20-16-5-3-2-4-15(16)18(22)24/h2-5,11-14H,6-10H2,1H3,(H,21,23)(H,25,26)/p-1/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -3.52654  SlogP: 0.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668784  Sterimol/B1: 3.39762  Sterimol/B2: 4.10434  Sterimol/B3: 4.66901
  Sterimol/B4: 5.65362  Sterimol/L: 17.5937 
 
 Surface and Volume Properties
  Accessible surface: 606.665  Positive charged surface: 379.443  Negative charged surface: 227.223  Volume: 336.125
  Hydrophobic surface: 417.362  Hydrophilic surface: 189.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03435047
PUBCHEM-ZINC05898933