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COMGENEX-ZINC04382367

 MMsINC code: MMs01135825
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1c(cccc1C)C)c1ccc(cc1)CC
InChI:   InChI=1/C24H26N4O2/c1-4-17-8-10-18(11-9-17)22-25-20-12-13-28(14-19(20)23(29)27-22)24(30)26-21-15(2)6-5-7-16(21)3/h5-11H,4,12-14H2,1-3H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.81539  SlogP: 3.93411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059391  Sterimol/B1: 2.4979  Sterimol/B2: 3.26576  Sterimol/B3: 5.59805
  Sterimol/B4: 5.71529  Sterimol/L: 21.3023 
 
 Surface and Volume Properties
  Accessible surface: 692.273  Positive charged surface: 444.207  Negative charged surface: 248.065  Volume: 396.125
  Hydrophobic surface: 571.043  Hydrophilic surface: 121.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.