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IBS-ZINC02435853

 MMsINC code: MMs01863468
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1c2c(nc(nc2NCCCCCC(O)=O)C)c2c1cccc2
InChI:   InChI=1/C17H19N3O3/c1-11-19-15-12-7-4-5-8-13(12)23-16(15)17(20-11)18-10-6-2-3-9-14(21)22/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.13163  SlogP: 3.74132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998044  Sterimol/B1: 1.969  Sterimol/B2: 2.37584  Sterimol/B3: 2.51204
  Sterimol/B4: 9.25353  Sterimol/L: 20.0869 
 
 Surface and Volume Properties
  Accessible surface: 606.505  Positive charged surface: 411.464  Negative charged surface: 188.954  Volume: 298.875
  Hydrophobic surface: 437.624  Hydrophilic surface: 168.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01863469
IBS-ZINC02435853