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CHEMDIV-ZINC04741607

 MMsINC code: MMs00946462
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C23H25N3O5/c1-6-31-22(27)19-13(2)24-23-25-15-9-7-8-10-16(15)26(23)20(19)14-11-17(28-3)21(30-5)18(12-14)29-4/h7-12,20H,6H2,1-5H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.48837  SlogP: 4.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395344  Sterimol/B1: 4.2752  Sterimol/B2: 6.29174  Sterimol/B3: 6.6827
  Sterimol/B4: 6.92578  Sterimol/L: 15.7956 
 
 Surface and Volume Properties
  Accessible surface: 687.328  Positive charged surface: 497.304  Negative charged surface: 190.024  Volume: 399.5
  Hydrophobic surface: 562.32  Hydrophilic surface: 125.008
 
 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: no related molecules available.