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CHEMDIV-ZINC06802973

 MMsINC code: MMs01030099
Type: Tautomer
Formula: C22H23N5O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)\C=C(/O)\Nc1ncc(cc1)C)cc3)CCCCC2
InChI:   InChI=1/C22H23N5O3/c1-14-6-9-18(23-13-14)26-21(29)12-20(28)24-15-7-8-17-16(11-15)22(30)27-10-4-2-3-5-19(27)25-17/h6-9,11-13,29H,2-5,10H2,1H3,(H,23,26)(H,24,28)/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -3.96387  SlogP: 3.89982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138696  Sterimol/B1: 2.40873  Sterimol/B2: 2.90877  Sterimol/B3: 3.48005
  Sterimol/B4: 8.31535  Sterimol/L: 21.4653 
 
 Surface and Volume Properties
  Accessible surface: 686.013  Positive charged surface: 468.631  Negative charged surface: 217.383  Volume: 378.875
  Hydrophobic surface: 543.441  Hydrophilic surface: 142.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01030098
CHEMDIV-ZINC06802973