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IFLAB-ZINC04304122

 MMsINC code: MMs02037465
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)c1nnc(Nc2ccccc2)cc1
InChI:   InChI=1/C23H25N5O3/c1-30-19-14-17(15-20(16-19)31-2)23(29)28-12-10-27(11-13-28)22-9-8-21(25-26-22)24-18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=207.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.37389  SlogP: 3.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688253  Sterimol/B1: 2.45024  Sterimol/B2: 4.3559  Sterimol/B3: 5.15854
  Sterimol/B4: 7.37391  Sterimol/L: 20.5949 
 
 Surface and Volume Properties
  Accessible surface: 716.286  Positive charged surface: 506.293  Negative charged surface: 209.993  Volume: 398.25
  Hydrophobic surface: 601.201  Hydrophilic surface: 115.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.