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IBS-ZINC05100643

 MMsINC code: MMs01922660
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C(C)c1ccc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)cc1
InChI:   InChI=1/C23H23N5O2/c1-4-13(2)25-23(30)19-20-22(27-18-8-6-5-7-17(18)26-20)28(21(19)24)16-11-9-15(10-12-16)14(3)29/h5-13H,4,24H2,1-3H3,(H,25,30)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.717  SlogP: 3.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523842  Sterimol/B1: 2.71505  Sterimol/B2: 4.90851  Sterimol/B3: 5.21931
  Sterimol/B4: 8.27683  Sterimol/L: 17.9205 
 
 Surface and Volume Properties
  Accessible surface: 698.338  Positive charged surface: 420.48  Negative charged surface: 277.858  Volume: 388.875
  Hydrophobic surface: 508.606  Hydrophilic surface: 189.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.