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SIAL-ZINC04775540

 MMsINC code: MMs03925095
Type: Neutral
Formula: C21H28N4O4
SMILES:   O(CCNC(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)NCCOC)cc1)C
InChI:   InChI=1/C21H28N4O4/c1-28-13-11-22-20(26)24-18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)25-21(27)23-12-14-29-2/h3-10H,11-15H2,1-2H3,(H2,22,24,26)(H2,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.87316  SlogP: 2.81317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313327  Sterimol/B1: 2.49734  Sterimol/B2: 4.04543  Sterimol/B3: 4.24961
  Sterimol/B4: 8.99949  Sterimol/L: 24.1175 
 
 Surface and Volume Properties
  Accessible surface: 764.773  Positive charged surface: 595.555  Negative charged surface: 169.218  Volume: 397.875
  Hydrophobic surface: 620.882  Hydrophilic surface: 143.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.