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AURORAFEINCHEMIE-ZINC05164615

 MMsINC code: MMs00472614
Type: Ionized
Formula: C18H20N3O3-
SMILES:   o1c2c(nc(nc2NC(CC(C)C)C(=O)[O-])CC)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-4-14-20-15-11-7-5-6-8-13(11)24-16(15)17(21-14)19-12(18(22)23)9-10(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.66604  SlogP: 2.51487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117181  Sterimol/B1: 2.44256  Sterimol/B2: 4.22548  Sterimol/B3: 4.2478
  Sterimol/B4: 9.56742  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 565.957  Positive charged surface: 342.956  Negative charged surface: 217.757  Volume: 315.875
  Hydrophobic surface: 386.709  Hydrophilic surface: 179.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00472613
AURORAFEINCHEMIE-ZINC05164615