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PHARMEK-ZINC01253814

 MMsINC code: MMs02619190
Type: Neutral
Formula: C23H23N5O
SMILES:   Oc1nc(nc(C)c1Cc1ccccc1)\N=C\1/NC(=C2C=C(C)C(=CC2=N/1)C)C
InChI:   InChI=1/C23H23N5O/c1-13-10-18-15(3)24-22(26-20(18)11-14(13)2)28-23-25-16(4)19(21(29)27-23)12-17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H2,24,25,26,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -6.29249  SlogP: 4.29329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054266  Sterimol/B1: 3.49501  Sterimol/B2: 3.74806  Sterimol/B3: 4.2567
  Sterimol/B4: 7.3897  Sterimol/L: 17.4874 
 
 Surface and Volume Properties
  Accessible surface: 648.742  Positive charged surface: 395.514  Negative charged surface: 253.228  Volume: 379.5
  Hydrophobic surface: 531.26  Hydrophilic surface: 117.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.