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AURORAFEINCHEMIE-ZINC00539007

 MMsINC code: MMs00447445
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8933 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: 0.117654  Sterimol/B1: 2.48722  Sterimol/B2: 3.75817  Sterimol/B3: 4.46505
  Sterimol/B4: 9.37461  Sterimol/L: 14.9725 
 
 Surface and Volume Properties
  Accessible surface: 564.654  Positive charged surface: 341.206  Negative charged surface: 218.456  Volume: 313.5
  Hydrophobic surface: 386.366  Hydrophilic surface: 178.288
 
 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:


MMs00447444
AURORAFEINCHEMIE-ZINC00539007