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CHEMDIV-ZINC04128325

 MMsINC code: MMs00928362
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C(NC1CCCCC1)C1(NC(=O)CNC(=O)C)CCCCC1
InChI:   InChI=1/C17H29N3O3/c1-13(21)18-12-15(22)20-17(10-6-3-7-11-17)16(23)19-14-8-4-2-5-9-14/h14H,2-12H2,1H3,(H,18,21)(H,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.05789  SlogP: 1.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142256  Sterimol/B1: 2.35935  Sterimol/B2: 3.29594  Sterimol/B3: 3.63277
  Sterimol/B4: 11.0347  Sterimol/L: 14.1026 
 
 Surface and Volume Properties
  Accessible surface: 596.013  Positive charged surface: 443.981  Negative charged surface: 152.031  Volume: 326.625
  Hydrophobic surface: 497.513  Hydrophilic surface: 98.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.