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PUBCHEM-ZINC02086847

 MMsINC code: MMs02871497
Type: Neutral
Formula: C25H36N2O3
SMILES:   O(CCCN(CC(C)C)CC(C)C)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1
InChI:   InChI=1/C25H36N2O3/c1-18(2)16-26(17-19(3)4)13-8-14-30-21-10-7-9-20(15-21)27-24(28)22-11-5-6-12-23(22)25(27)29/h7,9-10,15,18-19H,5-6,8,11-14,16-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -5.09679  SlogP: 4.8133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419084  Sterimol/B1: 2.96412  Sterimol/B2: 3.83666  Sterimol/B3: 4.75178
  Sterimol/B4: 8.62254  Sterimol/L: 21.5219 
 
 Surface and Volume Properties
  Accessible surface: 751.441  Positive charged surface: 528.324  Negative charged surface: 223.116  Volume: 429.125
  Hydrophobic surface: 601.735  Hydrophilic surface: 149.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02871498
PUBCHEM-ZINC02086847