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IFLAB-ZINC04304168

 MMsINC code: MMs02037502
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-17-6-8-19(9-7-17)24-21-10-11-22(26-25-21)27-12-14-28(15-13-27)23(29)18-4-3-5-20(16-18)30-2/h3-11,16H,12-15H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=194.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.79743  SlogP: 3.49962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595392  Sterimol/B1: 2.78118  Sterimol/B2: 3.04549  Sterimol/B3: 5.89387
  Sterimol/B4: 7.11181  Sterimol/L: 21.1553 
 
 Surface and Volume Properties
  Accessible surface: 701.115  Positive charged surface: 474.74  Negative charged surface: 226.376  Volume: 391.875
  Hydrophobic surface: 597.419  Hydrophilic surface: 103.696
 
 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.