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IBS-ZINC05274331

 MMsINC code: MMs01936703
Type: Neutral
Formula: C24H24N4O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1nc(c2c(n1)CC(CC2=O)c1ccccc1)C
InChI:   InChI=1/C24H24N4O3/c1-16-22-19(14-18(15-20(22)29)17-6-3-2-4-7-17)26-24(25-16)28-11-9-27(10-12-28)23(30)21-8-5-13-31-21/h2-8,13,18H,9-12,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.09272  SlogP: 3.25309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476806  Sterimol/B1: 2.15706  Sterimol/B2: 2.57413  Sterimol/B3: 4.86163
  Sterimol/B4: 9.97324  Sterimol/L: 19.1395 
 
 Surface and Volume Properties
  Accessible surface: 685.378  Positive charged surface: 449.192  Negative charged surface: 236.185  Volume: 395.375
  Hydrophobic surface: 594.168  Hydrophilic surface: 91.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.