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PUBCHEM-ZINC05314458

 MMsINC code: MMs03237758
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C(C)C)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C24H22N4O3/c1-15(2)31-18-10-7-17(8-11-18)21-13-22(27-26-21)24(30)28-25-14-20-19-6-4-3-5-16(19)9-12-23(20)29/h3-15,29H,1-2H3,(H,26,27)(H,28,30)/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.74302  SlogP: 4.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612772  Sterimol/B1: 2.14584  Sterimol/B2: 3.99579  Sterimol/B3: 4.42956
  Sterimol/B4: 5.94755  Sterimol/L: 24.0741 
 
 Surface and Volume Properties
  Accessible surface: 729.371  Positive charged surface: 423.583  Negative charged surface: 295.171  Volume: 399
  Hydrophobic surface: 509.62  Hydrophilic surface: 219.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.