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PUBCHEM-ZINC04638790

 MMsINC code: MMs03144338
Type: Neutral
Formula: C16H21N3O3
SMILES:   o1nc(cc1NC(C(C)C)C(O)=O)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H21N3O3/c1-10(2)15(16(20)21)17-14-9-13(18-22-14)11-5-7-12(8-6-11)19(3)4/h5-10,15,17H,1-4H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.18813  SlogP: 2.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432266  Sterimol/B1: 2.38528  Sterimol/B2: 3.57724  Sterimol/B3: 4.24386
  Sterimol/B4: 4.97764  Sterimol/L: 17.769 
 
 Surface and Volume Properties
  Accessible surface: 555.922  Positive charged surface: 382.246  Negative charged surface: 173.676  Volume: 297.625
  Hydrophobic surface: 392.844  Hydrophilic surface: 163.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03144339
PUBCHEM-ZINC04638790