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IBS-ZINC06664049

 MMsINC code: MMs01963409
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(CC)c1ccc(cc1)CC(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C15H19N3O2/c1-2-20-14-5-3-12(4-6-14)9-15(19)17-8-7-13-10-16-11-18-13/h3-6,10-11H,2,7-9H2,1H3,(H,16,18)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.55658  SlogP: 1.70974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506561  Sterimol/B1: 2.53531  Sterimol/B2: 3.50213  Sterimol/B3: 3.93959
  Sterimol/B4: 5.60686  Sterimol/L: 18.7641 
 
 Surface and Volume Properties
  Accessible surface: 559.99  Positive charged surface: 424.42  Negative charged surface: 135.569  Volume: 275.5
  Hydrophobic surface: 438.22  Hydrophilic surface: 121.77
 
 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


MMs01963410
IBS-ZINC06664049