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IFLAB-ZINC04304172

 MMsINC code: MMs02037505
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-3-31-21-10-6-19(7-11-21)24(30)29-16-14-28(15-17-29)23-13-12-22(26-27-23)25-20-8-4-18(2)5-9-20/h4-13H,3,14-17H2,1-2H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=194.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.12464  SlogP: 3.88972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687706  Sterimol/B1: 2.69392  Sterimol/B2: 2.89121  Sterimol/B3: 6.34495
  Sterimol/B4: 7.34703  Sterimol/L: 22.6516 
 
 Surface and Volume Properties
  Accessible surface: 737.406  Positive charged surface: 494.754  Negative charged surface: 242.652  Volume: 409.5
  Hydrophobic surface: 613.444  Hydrophilic surface: 123.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.