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CHEMDIV-ZINC03626048

MMsINC code: MMs00911925

Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1NC(CC1)C(=O)NC1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H29N3O3/c22-15-10-9-14(20-15)16(23)21-18(11-5-2-6-12-18)17(24)19-13-7-3-1-4-8-13/h13-14H,1-12H2,(H,19,24)(H,20,22)(H,21,23)/t14-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.28306  SlogP: 1.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162928  Sterimol/B1: 3.49582  Sterimol/B2: 3.77937  Sterimol/B3: 4.00663
  Sterimol/B4: 7.57744  Sterimol/L: 14.5205 
 
 Surface and Volume Properties
  Accessible surface: 567.317  Positive charged surface: 411.996  Negative charged surface: 155.321  Volume: 331.625
  Hydrophobic surface: 453.69  Hydrophilic surface: 113.627
 
 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: no related molecules available.