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CHEMDIV-ZINC04733613

 MMsINC code: MMs00945901
Type: Neutral
Formula: C24H24N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCc1ncccc1)c1cccnc1
InChI:   InChI=1/C24H24N4O4/c1-28-22(15-7-6-9-25-13-15)21(23(29)27-14-16-8-4-5-10-26-16)17-11-19(31-2)20(32-3)12-18(17)24(28)30/h4-13,21-22H,14H2,1-3H3,(H,27,29)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -2.92922  SlogP: 3.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175786  Sterimol/B1: 2.26972  Sterimol/B2: 2.39013  Sterimol/B3: 8.08688
  Sterimol/B4: 10.1788  Sterimol/L: 17.9387 
 
 Surface and Volume Properties
  Accessible surface: 697.298  Positive charged surface: 531.811  Negative charged surface: 165.486  Volume: 406.125
  Hydrophobic surface: 600.061  Hydrophilic surface: 97.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.