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IBS-ZINC02436614

 MMsINC code: MMs01863740
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1CCCC1CN(C(=O)c1ccccc1OC)CC1=Cc2cc(ccc2NC1=O)C
InChI:   InChI=1/C24H26N2O4/c1-16-9-10-21-17(12-16)13-18(23(27)25-21)14-26(15-19-6-5-11-30-19)24(28)20-7-3-4-8-22(20)29-2/h3-4,7-10,12-13,19H,5-6,11,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.27858  SlogP: 3.66052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114425  Sterimol/B1: 4.55115  Sterimol/B2: 5.19032  Sterimol/B3: 5.21152
  Sterimol/B4: 6.36455  Sterimol/L: 17.251 
 
 Surface and Volume Properties
  Accessible surface: 659.042  Positive charged surface: 465.279  Negative charged surface: 193.764  Volume: 394.75
  Hydrophobic surface: 569.074  Hydrophilic surface: 89.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.