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BACHEM-ZINC04899875

 MMsINC code: MMs00485440
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C1NC(CC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.76321  SlogP: 1.73967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108926  Sterimol/B1: 2.24591  Sterimol/B2: 3.90555  Sterimol/B3: 5.99093
  Sterimol/B4: 6.41048  Sterimol/L: 14.8725 
 
 Surface and Volume Properties
  Accessible surface: 525.648  Positive charged surface: 323.835  Negative charged surface: 199.277  Volume: 294.5
  Hydrophobic surface: 326.598  Hydrophilic surface: 199.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.