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CHEMBRIDGE-ZINC04992092

 MMsINC code: MMs00823501
Type: Neutral
Formula: C21H26N6O3
SMILES:   O=C1N(C)C(NC(=O)Nc2ccc(cc2)C)C(NC(=O)Nc2ccc(cc2)C)N1C
InChI:   InChI=1/C21H26N6O3/c1-13-5-9-15(10-6-13)22-19(28)24-17-18(27(4)21(30)26(17)3)25-20(29)23-16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3,(H2,22,24,28)(H2,23,25,29)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -3.92579  SlogP: 2.89604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700469  Sterimol/B1: 2.50903  Sterimol/B2: 3.04626  Sterimol/B3: 4.53506
  Sterimol/B4: 11.1625  Sterimol/L: 18.8339 
 
 Surface and Volume Properties
  Accessible surface: 727.871  Positive charged surface: 493.293  Negative charged surface: 234.578  Volume: 394
  Hydrophobic surface: 599.614  Hydrophilic surface: 128.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.