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ENAMINE-ZINC05903045

 MMsINC code: MMs01645060
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C(/Cc1[nH]ccn1)\c1ccccc1
InChI:   InChI=1/C21H22N4O4/c1-27-17-11-15(12-18(28-2)20(17)29-3)21(26)25-24-16(13-19-22-9-10-23-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)(H,25,26)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.2535  SlogP: 2.81227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057194  Sterimol/B1: 2.00926  Sterimol/B2: 4.1281  Sterimol/B3: 4.16891
  Sterimol/B4: 9.24057  Sterimol/L: 18.0641 
 
 Surface and Volume Properties
  Accessible surface: 679.764  Positive charged surface: 494.116  Negative charged surface: 185.648  Volume: 375.125
  Hydrophobic surface: 557.368  Hydrophilic surface: 122.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.