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CHEMDIV-ZINC06732825

 MMsINC code: MMs01004333
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CNCCc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-4-29-24(28)23-17(2)26(3)22-11-10-20(14-21(22)23)30-16-19(27)15-25-13-12-18-8-6-5-7-9-18/h5-11,14,19,25,27H,4,12-13,15-16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.03527  SlogP: 3.59459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250968  Sterimol/B1: 2.42555  Sterimol/B2: 3.01425  Sterimol/B3: 4.83093
  Sterimol/B4: 9.98498  Sterimol/L: 22.531 
 
 Surface and Volume Properties
  Accessible surface: 783.774  Positive charged surface: 522.753  Negative charged surface: 255.321  Volume: 416
  Hydrophobic surface: 656.528  Hydrophilic surface: 127.246
 
 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


MMs01004334
CHEMDIV-ZINC06732825