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CHEMDIV-ZINC03895961

 MMsINC code: MMs00917697
Type: Neutral
Formula: C18H34N2O3
SMILES:   O(CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)CC
InChI:   InChI=1/C18H34N2O3/c1-5-23-12-6-11-19-18(22)16(13(2)3)20-17(21)15-9-7-14(4)8-10-15/h13-16H,5-12H2,1-4H3,(H,19,22)(H,20,21)/t14-,15+,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.481 g/mol  logS: -3.70779  SlogP: 2.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657413  Sterimol/B1: 3.30604  Sterimol/B2: 4.03011  Sterimol/B3: 4.50026
  Sterimol/B4: 7.92979  Sterimol/L: 18.7669 
 
 Surface and Volume Properties
  Accessible surface: 657.29  Positive charged surface: 503.059  Negative charged surface: 154.232  Volume: 350
  Hydrophobic surface: 521.763  Hydrophilic surface: 135.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.