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ENAMINE-ZINC06351138

 MMsINC code: MMs01662172
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1ccc(OCC)cc1O
InChI:   InChI=1/C21H23N3O5/c1-4-29-13-9-10-14(16(25)11-13)19-18(12(2)22-21(27)24-19)20(26)23-15-7-5-6-8-17(15)28-3/h5-11,19,25H,4H2,1-3H3,(H,23,26)(H2,22,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.17184  SlogP: 3.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385635  Sterimol/B1: 2.51671  Sterimol/B2: 3.20971  Sterimol/B3: 6.61113
  Sterimol/B4: 10.3452  Sterimol/L: 13.6095 
 
 Surface and Volume Properties
  Accessible surface: 653.507  Positive charged surface: 439.872  Negative charged surface: 213.635  Volume: 365.125
  Hydrophobic surface: 477.546  Hydrophilic surface: 175.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.