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CHEMDIV-ZINC04672667

 MMsINC code: MMs00941226
Type: Neutral
Formula: C25H36N2O4
SMILES:   O(C(C)C)c1ccc(cc1OC)C1N(C2CCCC2)C(=O)CN(C1=O)C1CCCCC1
InChI:   InChI=1/C25H36N2O4/c1-17(2)31-21-14-13-18(15-22(21)30-3)24-25(29)26(19-9-5-4-6-10-19)16-23(28)27(24)20-11-7-8-12-20/h13-15,17,19-20,24H,4-12,16H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.573 g/mol  logS: -4.82268  SlogP: 4.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220374  Sterimol/B1: 2.06896  Sterimol/B2: 4.3133  Sterimol/B3: 6.78471
  Sterimol/B4: 10.8882  Sterimol/L: 16.0663 
 
 Surface and Volume Properties
  Accessible surface: 702.714  Positive charged surface: 534.483  Negative charged surface: 168.231  Volume: 428.25
  Hydrophobic surface: 596.689  Hydrophilic surface: 106.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.