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CHEMDIV-ZINC06915296

MMsINC code: MMs01060891

Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1N(C=Cc2nc(C)c(cc12)C(=O)Nc1ccc(cc1)CC)Cc1cccnc1
InChI:   InChI=1/C24H22N4O2/c1-3-17-6-8-19(9-7-17)27-23(29)20-13-21-22(26-16(20)2)10-12-28(24(21)30)15-18-5-4-11-25-14-18/h4-14H,3,15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.49705  SlogP: 4.49279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361306  Sterimol/B1: 3.04677  Sterimol/B2: 4.38779  Sterimol/B3: 4.70162
  Sterimol/B4: 7.39207  Sterimol/L: 20.1719 
 
 Surface and Volume Properties
  Accessible surface: 683.891  Positive charged surface: 442.409  Negative charged surface: 241.483  Volume: 385.75
  Hydrophobic surface: 564.012  Hydrophilic surface: 119.879
 
 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.