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IBS-ZINC06665565

 MMsINC code: MMs01964470
Type: Neutral
Formula: C23H24N6O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H24N6O2/c1-15-24-11-13-29(15)12-10-22-27-20-14-19(8-9-21(20)28(22)3)26-23(31)17-4-6-18(7-5-17)25-16(2)30/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,30)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -4.02974  SlogP: 4.15719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111023  Sterimol/B1: 2.35511  Sterimol/B2: 2.96595  Sterimol/B3: 3.10443
  Sterimol/B4: 8.25346  Sterimol/L: 24.7713 
 
 Surface and Volume Properties
  Accessible surface: 727.024  Positive charged surface: 475.439  Negative charged surface: 251.586  Volume: 405.5
  Hydrophobic surface: 581.398  Hydrophilic surface: 145.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.