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CHEMDIV-ZINC07004371

 MMsINC code: MMs01070391
Type: Neutral
Formula: C21H23N5O4
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C21H23N5O4/c1-3-29-21(28)14-6-8-16(9-7-14)24-19(27)15-5-4-10-26(11-15)18-17-13(2)25-30-20(17)23-12-22-18/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -5.11156  SlogP: 2.95802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065802  Sterimol/B1: 3.61782  Sterimol/B2: 3.66735  Sterimol/B3: 5.66079
  Sterimol/B4: 5.77354  Sterimol/L: 21.1029 
 
 Surface and Volume Properties
  Accessible surface: 684.533  Positive charged surface: 458.328  Negative charged surface: 222.89  Volume: 379.75
  Hydrophobic surface: 481.267  Hydrophilic surface: 203.266
 
 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.