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NCID-ZINC05541998

 MMsINC code: MMs02472337
Type: Neutral
Formula: C22H23N5O3
SMILES:   O(C)c1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3cc(ccc3)C)c2C)cc1
InChI:   InChI=1/C22H23N5O3/c1-14-6-5-7-18(12-14)24-25-22-15(2)26-27(16(22)3)21(29)13-20(28)23-17-8-10-19(30-4)11-9-17/h5-12H,13H2,1-4H3,(H,23,28)/b25-24+

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Potential Energy
Epot(MMFF94)=127.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -5.02447  SlogP: 4.90136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790744  Sterimol/B1: 3.02307  Sterimol/B2: 3.02686  Sterimol/B3: 3.74239
  Sterimol/B4: 5.70862  Sterimol/L: 24.9453 
 
 Surface and Volume Properties
  Accessible surface: 726.663  Positive charged surface: 465.989  Negative charged surface: 260.674  Volume: 390
  Hydrophobic surface: 634.697  Hydrophilic surface: 91.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.