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CHEMDIV-ZINC02934230

 MMsINC code: MMs00893980
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1c2c(N(CC(=O)NC(C)c3ccc(OCCCC)cc3)C(=O)C1CC)cccc2
InChI:   InChI=1/C24H30N2O4/c1-4-6-15-29-19-13-11-18(12-14-19)17(3)25-23(27)16-26-20-9-7-8-10-22(20)30-21(5-2)24(26)28/h7-14,17,21H,4-6,15-16H2,1-3H3,(H,25,27)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.57144  SlogP: 4.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541333  Sterimol/B1: 3.16668  Sterimol/B2: 3.59659  Sterimol/B3: 5.96289
  Sterimol/B4: 6.35568  Sterimol/L: 21.8484 
 
 Surface and Volume Properties
  Accessible surface: 751.308  Positive charged surface: 490.974  Negative charged surface: 260.334  Volume: 413.375
  Hydrophobic surface: 602.896  Hydrophilic surface: 148.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.