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IFLAB-ZINC04304119

 MMsINC code: MMs02037462
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1nnc(Nc2ccccc2)cc1
InChI:   InChI=1/C22H23N5O2/c1-29-19-9-5-6-17(16-19)22(28)27-14-12-26(13-15-27)21-11-10-20(24-25-21)23-18-7-3-2-4-8-18/h2-11,16H,12-15H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.32351  SlogP: 3.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505169  Sterimol/B1: 2.42147  Sterimol/B2: 4.17416  Sterimol/B3: 4.24023
  Sterimol/B4: 7.37228  Sterimol/L: 20.2358 
 
 Surface and Volume Properties
  Accessible surface: 677.85  Positive charged surface: 451.514  Negative charged surface: 226.336  Volume: 374.75
  Hydrophobic surface: 573.85  Hydrophilic surface: 104
 
 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.