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COMGENEX-ZINC04381899

 MMsINC code: MMs01135638
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(ccc1)CC)Cc1cc(ccc1)C
InChI:   InChI=1/C24H26N4O2/c1-3-17-7-5-9-19(13-17)25-24(30)28-11-10-21-20(15-28)23(29)27-22(26-21)14-18-8-4-6-16(2)12-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.02984  SlogP: 3.82006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500124  Sterimol/B1: 3.17583  Sterimol/B2: 4.50538  Sterimol/B3: 5.24394
  Sterimol/B4: 5.63937  Sterimol/L: 20.8487 
 
 Surface and Volume Properties
  Accessible surface: 710.6  Positive charged surface: 480.205  Negative charged surface: 230.394  Volume: 396.875
  Hydrophobic surface: 576.375  Hydrophilic surface: 134.225
 
 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.