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ENAMINE-ZINC03244810

 MMsINC code: MMs01326958
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C18H29N3O3/c1-12-7-9-18(10-8-12)16(23)21(17(24)20-18)11-15(22)19-14-6-4-3-5-13(14)2/h12-14H,3-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,13-,14-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.86633  SlogP: 2.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858983  Sterimol/B1: 2.0882  Sterimol/B2: 3.38021  Sterimol/B3: 4.27788
  Sterimol/B4: 7.64301  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 594.763  Positive charged surface: 444.034  Negative charged surface: 150.73  Volume: 333
  Hydrophobic surface: 439.602  Hydrophilic surface: 155.161
 
 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.