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PUBCHEM-ZINC06394246

 MMsINC code: MMs03704828
Type: Neutral
Formula: C23H31N5O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C23H31N5O2/c1-22(2)10-15(11-23(3,4)28-22)26-20(29)19-13-30-21(27-19)17(24)9-14-12-25-18-8-6-5-7-16(14)18/h5-8,12-13,15,17,25,28H,9-11,24H2,1-4H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.74263  SlogP: 3.53287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677718  Sterimol/B1: 2.5159  Sterimol/B2: 5.78112  Sterimol/B3: 6.11401
  Sterimol/B4: 6.82764  Sterimol/L: 18.6659 
 
 Surface and Volume Properties
  Accessible surface: 719.336  Positive charged surface: 463.695  Negative charged surface: 251.62  Volume: 410.5
  Hydrophobic surface: 492.952  Hydrophilic surface: 226.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03704829
PUBCHEM-ZINC06394246