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CHEMDIV-ZINC06751317

 MMsINC code: MMs01014262
Type: Neutral
Formula: C24H34N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCCCN(CC)CC)c3C)cc2)C(O)CC12CCCC2
InChI:   InChI=1/C24H34N2O4/c1-4-26(5-2)14-8-13-25-23(28)22-16(3)20-18(29-22)9-10-19-21(20)17(27)15-24(30-19)11-6-7-12-24/h9-10,17,27H,4-8,11-15H2,1-3H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -5.17174  SlogP: 4.42712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306566  Sterimol/B1: 2.27154  Sterimol/B2: 3.33189  Sterimol/B3: 4.29247
  Sterimol/B4: 7.06329  Sterimol/L: 22.0392 
 
 Surface and Volume Properties
  Accessible surface: 729.154  Positive charged surface: 546.114  Negative charged surface: 179.314  Volume: 415.625
  Hydrophobic surface: 604.07  Hydrophilic surface: 125.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014263
CHEMDIV-ZINC06751317