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ASINEX-ZINC04535192

 MMsINC code: MMs00348956
Type: Ionized
Formula: C15H20N3O4+
SMILES:   O=C1C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ncccc1
InChI:   InChI=1/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,12-13,16,19H,6-9H2,1H3/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -0.43519  SlogP: -1.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103323  Sterimol/B1: 2.86001  Sterimol/B2: 4.29158  Sterimol/B3: 5.47889
  Sterimol/B4: 6.14777  Sterimol/L: 14.8753 
 
 Surface and Volume Properties
  Accessible surface: 544.196  Positive charged surface: 374.256  Negative charged surface: 169.94  Volume: 291.625
  Hydrophobic surface: 350.701  Hydrophilic surface: 193.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00348949
ASINEX-ZINC04535192