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IBS-ZINC05046784

 MMsINC code: MMs01917184
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC
InChI:   InChI=1/C24H26N4O3/c1-5-6-9-28-23-20(13-16-10-15(2)7-8-21(16)25-23)22(27-28)26-24(29)17-11-18(30-3)14-19(12-17)31-4/h7-8,10-14H,5-6,9H2,1-4H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -7.28734  SlogP: 5.22892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226892  Sterimol/B1: 2.09485  Sterimol/B2: 2.35432  Sterimol/B3: 4.47588
  Sterimol/B4: 13.0529  Sterimol/L: 18.2091 
 
 Surface and Volume Properties
  Accessible surface: 742.323  Positive charged surface: 522.397  Negative charged surface: 210.09  Volume: 408.625
  Hydrophobic surface: 630.439  Hydrophilic surface: 111.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.