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PUBCHEM-ZINC04119182

 MMsINC code: MMs03092839
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C1N=C2C(C=C1C(=O)NC1CCCCC1C)=C(NC=C2)C
InChI:   InChI=1/C17H21N3O2/c1-10-5-3-4-6-14(10)19-16(21)13-9-12-11(2)18-8-7-15(12)20-17(13)22/h7-10,14,18H,3-6H2,1-2H3,(H,19,21)/t10-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.69037  SlogP: 1.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05708  Sterimol/B1: 2.05105  Sterimol/B2: 3.13825  Sterimol/B3: 4.21579
  Sterimol/B4: 6.49342  Sterimol/L: 16.3297 
 
 Surface and Volume Properties
  Accessible surface: 539.043  Positive charged surface: 349.39  Negative charged surface: 189.654  Volume: 292.125
  Hydrophobic surface: 408.37  Hydrophilic surface: 130.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.