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AURORAFEINCHEMIE-ZINC05184798

 MMsINC code: MMs00472692
Type: Ionized
Formula: C18H20N3O3-
SMILES:   o1c2c(nc(nc2NC(C(CC)C)C(=O)[O-])CC)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-4-10(3)14(18(22)23)21-17-16-15(19-13(5-2)20-17)11-8-6-7-9-12(11)24-16/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,19,20,21)/p-1/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.35259  SlogP: 2.51487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794168  Sterimol/B1: 2.49856  Sterimol/B2: 3.34928  Sterimol/B3: 4.31513
  Sterimol/B4: 9.35451  Sterimol/L: 16.0132 
 
 Surface and Volume Properties
  Accessible surface: 586.043  Positive charged surface: 356.215  Negative charged surface: 223.032  Volume: 316.625
  Hydrophobic surface: 411.551  Hydrophilic surface: 174.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00472691
AURORAFEINCHEMIE-ZINC05184798