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PUBCHEM-ZINC01341098

 MMsINC code: MMs02797978
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(CC)=C2NCCc2ncccc2)c1
InChI:   InChI=1/C24H27N5O2/c1-5-19-16(2)27-23-15-20(17-9-10-21(30-3)22(14-17)31-4)28-29(23)24(19)26-13-11-18-8-6-7-12-25-18/h6-10,12,14-15,26H,5,11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.78456  SlogP: 4.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352509  Sterimol/B1: 2.09815  Sterimol/B2: 4.34277  Sterimol/B3: 5.50964
  Sterimol/B4: 8.0483  Sterimol/L: 17.6113 
 
 Surface and Volume Properties
  Accessible surface: 684.348  Positive charged surface: 471.763  Negative charged surface: 212.585  Volume: 410.875
  Hydrophobic surface: 600.716  Hydrophilic surface: 83.632
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.