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CHEMDIV-ZINC04733545

 MMsINC code: MMs00945851
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCOC)c1cccnc1
InChI:   InChI=1/C22H27N3O5/c1-25-20(14-7-5-8-23-13-14)19(21(26)24-9-6-10-28-2)15-11-17(29-3)18(30-4)12-16(15)22(25)27/h5,7-8,11-13,19-20H,6,9-10H2,1-4H3,(H,24,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -2.61095  SlogP: 2.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156178  Sterimol/B1: 2.57338  Sterimol/B2: 3.64896  Sterimol/B3: 6.13262
  Sterimol/B4: 9.85312  Sterimol/L: 16.8635 
 
 Surface and Volume Properties
  Accessible surface: 686.254  Positive charged surface: 564.204  Negative charged surface: 122.049  Volume: 389.25
  Hydrophobic surface: 591.525  Hydrophilic surface: 94.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.