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IBS-ZINC06664953

 MMsINC code: MMs01963991
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C15H19N3O2/c1-20-14-5-2-12(3-6-14)4-7-15(19)17-9-8-13-10-16-11-18-13/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,16,18)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.11129  SlogP: 1.70974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299921  Sterimol/B1: 2.44897  Sterimol/B2: 2.66389  Sterimol/B3: 4.06294
  Sterimol/B4: 5.00194  Sterimol/L: 19.906 
 
 Surface and Volume Properties
  Accessible surface: 560.182  Positive charged surface: 429.963  Negative charged surface: 130.219  Volume: 273.75
  Hydrophobic surface: 452.534  Hydrophilic surface: 107.648
 
 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


MMs01963992
IBS-ZINC06664953