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CHEMDIV-ZINC02090589

 MMsINC code: MMs00870583
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C22H28N2O5/c1-23-16-7-5-13-11-19(27-2)21(28-3)22(29-4)20(13)14-6-8-17(24-9-10-25)18(26)12-15(14)16/h6,8,11-12,16,23,25H,5,7,9-10H2,1-4H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.30894  SlogP: 1.60487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150869  Sterimol/B1: 2.12182  Sterimol/B2: 2.30835  Sterimol/B3: 6.42745
  Sterimol/B4: 9.40047  Sterimol/L: 17.9582 
 
 Surface and Volume Properties
  Accessible surface: 661.967  Positive charged surface: 544.802  Negative charged surface: 117.164  Volume: 383.125
  Hydrophobic surface: 520.105  Hydrophilic surface: 141.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00870584
CHEMDIV-ZINC02090589