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CHEMDIV-ZINC03626063

 MMsINC code: MMs00911930
Type: Neutral
Formula: C24H30N4O2
SMILES:   O=C(NC1CCCCC1)C1(N(C(=O)c2nccnc2)c2ccccc2)CCCCC1
InChI:   InChI=1/C24H30N4O2/c29-22(21-18-25-16-17-26-21)28(20-12-6-2-7-13-20)24(14-8-3-9-15-24)23(30)27-19-10-4-1-5-11-19/h2,6-7,12-13,16-19H,1,3-5,8-11,14-15H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -4.00037  SlogP: 4.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264212  Sterimol/B1: 2.45349  Sterimol/B2: 5.78165  Sterimol/B3: 6.58658
  Sterimol/B4: 8.17324  Sterimol/L: 14.3359 
 
 Surface and Volume Properties
  Accessible surface: 636.818  Positive charged surface: 478.835  Negative charged surface: 157.983  Volume: 397.375
  Hydrophobic surface: 584.677  Hydrophilic surface: 52.141
 
 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.