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PUBCHEM-ZINC05719601

 MMsINC code: MMs03357815
Type: Neutral
Formula: C18H26N2O3
SMILES:   O=C1N(CC(=O)N(C)C2CCCCC2)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C18H26N2O3/c1-19(13-5-3-2-4-6-13)14(21)10-20-17(22)15-11-7-8-12(9-11)16(15)18(20)23/h11-13,15-16H,2-10H2,1H3/t11-,12+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.23995  SlogP: 1.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870097  Sterimol/B1: 2.14758  Sterimol/B2: 3.87428  Sterimol/B3: 4.15549
  Sterimol/B4: 6.48963  Sterimol/L: 15.8532 
 
 Surface and Volume Properties
  Accessible surface: 558.642  Positive charged surface: 408.58  Negative charged surface: 150.062  Volume: 312
  Hydrophobic surface: 463.401  Hydrophilic surface: 95.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.