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CHEMDIV-ZINC04687015

 MMsINC code: MMs00942136
Type: Neutral
Formula: C24H36N2O4
SMILES:   O(C)c1cc(ccc1OC)CCN1C(CCC1=O)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C24H36N2O4/c1-16-7-6-8-19(17(16)2)25-23(28)24(3)13-11-22(27)26(24)14-12-18-9-10-20(29-4)21(15-18)30-5/h9-10,15-17,19H,6-8,11-14H2,1-5H3,(H,25,28)/t16-,17-,19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.562 g/mol  logS: -4.50769  SlogP: 3.56827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203281  Sterimol/B1: 3.54628  Sterimol/B2: 4.51008  Sterimol/B3: 5.65358
  Sterimol/B4: 8.714  Sterimol/L: 16.3615 
 
 Surface and Volume Properties
  Accessible surface: 692.132  Positive charged surface: 506.451  Negative charged surface: 185.68  Volume: 425.25
  Hydrophobic surface: 568.66  Hydrophilic surface: 123.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.