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CHEMDIV-ZINC04901021

 MMsINC code: MMs00962081
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCc1ccccc1
InChI:   InChI=1/C24H24N4O2/c1-30-20-11-9-19(10-12-20)17-28-22(27-21-8-5-15-25-24(21)28)13-14-23(29)26-16-18-6-3-2-4-7-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.18503  SlogP: 4.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671438  Sterimol/B1: 2.19358  Sterimol/B2: 2.85869  Sterimol/B3: 4.97123
  Sterimol/B4: 12.0379  Sterimol/L: 18.3653 
 
 Surface and Volume Properties
  Accessible surface: 715.126  Positive charged surface: 480.311  Negative charged surface: 234.815  Volume: 398.875
  Hydrophobic surface: 617.947  Hydrophilic surface: 97.179
 
 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.