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CHEMDIV-ZINC02912621

 MMsINC code: MMs00889642
Type: Neutral
Formula: C22H25N3O4
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1cc(OC)ccc1OC)cccc2
InChI:   InChI=1/C22H25N3O4/c1-27-17-9-10-19(28-2)16(12-17)13-23-21(26)15-6-5-11-25(14-15)22-24-18-7-3-4-8-20(18)29-22/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.89413  SlogP: 3.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910127  Sterimol/B1: 2.18689  Sterimol/B2: 5.50419  Sterimol/B3: 6.59711
  Sterimol/B4: 7.33957  Sterimol/L: 17.699 
 
 Surface and Volume Properties
  Accessible surface: 690.746  Positive charged surface: 508.823  Negative charged surface: 181.923  Volume: 380.875
  Hydrophobic surface: 592.312  Hydrophilic surface: 98.434
 
 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.