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PUBCHEM-ZINC06548685

 MMsINC code: MMs03791771
Type: Neutral
Formula: C24H23N5O2
SMILES:   o1cnc(C(=O)N2CCC(CC2)c2nccn2Cc2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C24H23N5O2/c30-24(21-22(31-17-27-21)18-6-2-1-3-7-18)28-13-9-19(10-14-28)23-26-12-15-29(23)16-20-8-4-5-11-25-20/h1-8,11-12,15,17,19H,9-10,13-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -4.03669  SlogP: 4.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142213  Sterimol/B1: 2.3077  Sterimol/B2: 3.91296  Sterimol/B3: 7.05068
  Sterimol/B4: 7.79067  Sterimol/L: 17.0644 
 
 Surface and Volume Properties
  Accessible surface: 675.269  Positive charged surface: 458.262  Negative charged surface: 217.007  Volume: 400.125
  Hydrophobic surface: 551.877  Hydrophilic surface: 123.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.