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IBS-ZINC02343518

 MMsINC code: MMs01838061
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccc(cc1-n1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3)C
InChI:   InChI=1/C23H25N5O2/c1-5-14(3)25-23(29)19-20-22(27-16-9-7-6-8-15(16)26-20)28(21(19)24)17-12-13(2)10-11-18(17)30-4/h6-12,14H,5,24H2,1-4H3,(H,25,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.92903  SlogP: 4.00122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180446  Sterimol/B1: 4.30509  Sterimol/B2: 5.3193  Sterimol/B3: 6.61434
  Sterimol/B4: 7.94486  Sterimol/L: 15.5087 
 
 Surface and Volume Properties
  Accessible surface: 712.527  Positive charged surface: 472.072  Negative charged surface: 240.454  Volume: 396.125
  Hydrophobic surface: 559.554  Hydrophilic surface: 152.973
 
 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.