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COMGENEX-ZINC04799207

MMsINC code: MMs01162908

Type: Neutral
Formula: C24H26N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1
InChI:   InChI=1/C24H26N4O2/c1-4-27(2)23-20-16-28(24(29)18-11-8-12-19(15-18)30-3)14-13-21(20)25-22(26-23)17-9-6-5-7-10-17/h5-12,15H,4,13-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.73449  SlogP: 4.07317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104663  Sterimol/B1: 2.23907  Sterimol/B2: 2.4298  Sterimol/B3: 6.12179
  Sterimol/B4: 9.49366  Sterimol/L: 17.7198 
 
 Surface and Volume Properties
  Accessible surface: 676.827  Positive charged surface: 463.14  Negative charged surface: 207.741  Volume: 400.375
  Hydrophobic surface: 598.784  Hydrophilic surface: 78.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.