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CHEMDIV-ZINC06821716

 MMsINC code: MMs01044121
Type: Neutral
Formula: C17H21N3O2
SMILES:   o1c(nnc1C(=O)NC1CCCCCCC1)-c1ccccc1
InChI:   InChI=1/C17H21N3O2/c21-15(18-14-11-7-2-1-3-8-12-14)17-20-19-16(22-17)13-9-5-4-6-10-13/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -5.83144  SlogP: 3.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464134  Sterimol/B1: 3.39781  Sterimol/B2: 3.42218  Sterimol/B3: 4.21339
  Sterimol/B4: 4.48012  Sterimol/L: 17.7042 
 
 Surface and Volume Properties
  Accessible surface: 559.727  Positive charged surface: 341.446  Negative charged surface: 218.281  Volume: 292.125
  Hydrophobic surface: 442.345  Hydrophilic surface: 117.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.