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IBS-ZINC02137370

 MMsINC code: MMs01794128
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)\C=C\c1c3c([nH]c1)cccc3)c2OC
InChI:   InChI=1/C24H24N2O4/c1-26-10-9-15-11-21-23(30-14-29-21)24(28-2)22(15)20(26)12-17(27)8-7-16-13-25-19-6-4-3-5-18(16)19/h3-8,11,13,20,25H,9-10,12,14H2,1-2H3/b8-7+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.22257  SlogP: 4.20227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193874  Sterimol/B1: 2.11226  Sterimol/B2: 4.14454  Sterimol/B3: 5.93898
  Sterimol/B4: 10.662  Sterimol/L: 16.0326 
 
 Surface and Volume Properties
  Accessible surface: 666.294  Positive charged surface: 463.769  Negative charged surface: 196.553  Volume: 384.125
  Hydrophobic surface: 555.136  Hydrophilic surface: 111.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01794129
IBS-ZINC02137370