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CHEMDIV-ZINC06795313

 MMsINC code: MMs01025056
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2c(cc(cc2C)C)C)C(=C1)C
InChI:   InChI=1/C24H26N4O2/c1-6-19(24(30)26-22-15(3)11-14(2)12-16(22)4)28-20-10-8-7-9-18(20)23-25-21(29)13-17(5)27(23)28/h7-13,19H,6H2,1-5H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.90617  SlogP: 4.25676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170341  Sterimol/B1: 2.47069  Sterimol/B2: 5.27954  Sterimol/B3: 6.56822
  Sterimol/B4: 7.58108  Sterimol/L: 16.3923 
 
 Surface and Volume Properties
  Accessible surface: 644.999  Positive charged surface: 368.868  Negative charged surface: 276.132  Volume: 396.375
  Hydrophobic surface: 524.692  Hydrophilic surface: 120.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.