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CHEMDIV-ZINC06753020

 MMsINC code: MMs01016185
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(CC)c1ccc(cc1OC)C1N(CCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O5/c1-3-30-16-9-8-13(12-17(16)29-2)21-18-19(14-6-4-5-7-15(14)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=135.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.16294  SlogP: 2.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285854  Sterimol/B1: 4.21074  Sterimol/B2: 5.03738  Sterimol/B3: 5.6041
  Sterimol/B4: 8.38559  Sterimol/L: 14.6411 
 
 Surface and Volume Properties
  Accessible surface: 664.298  Positive charged surface: 477.227  Negative charged surface: 187.071  Volume: 378.25
  Hydrophobic surface: 443.731  Hydrophilic surface: 220.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.