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PUBCHEM-ZINC05680198

 MMsINC code: MMs03345611
Type: Neutral
Formula: C21H24N4O2
SMILES:   OC(=O)C(Nc1nc(nc2c1cccc2)CCN(C)C)Cc1ccccc1
InChI:   InChI=1/C21H24N4O2/c1-25(2)13-12-19-22-17-11-7-6-10-16(17)20(24-19)23-18(21(26)27)14-15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3,(H,26,27)(H,22,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -3.83209  SlogP: 2.84164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176223  Sterimol/B1: 3.21621  Sterimol/B2: 4.47719  Sterimol/B3: 6.4234
  Sterimol/B4: 7.95649  Sterimol/L: 15.1691 
 
 Surface and Volume Properties
  Accessible surface: 656.157  Positive charged surface: 442.747  Negative charged surface: 208.405  Volume: 362.375
  Hydrophobic surface: 543.919  Hydrophilic surface: 112.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.