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COMGENEX-ZINC04382447

 MMsINC code: MMs01135873
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)CC
InChI:   InChI=1/C24H26N4O2/c1-3-16-5-9-18(10-6-16)22-26-21-13-14-28(15-20(21)23(29)27-22)24(30)25-19-11-7-17(4-2)8-12-19/h5-12H,3-4,13-15H2,1-2H3,(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)=49.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.48359  SlogP: 3.87964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495174  Sterimol/B1: 2.3909  Sterimol/B2: 2.55318  Sterimol/B3: 6.39476
  Sterimol/B4: 6.54073  Sterimol/L: 22.9017 
 
 Surface and Volume Properties
  Accessible surface: 713.557  Positive charged surface: 469.281  Negative charged surface: 244.276  Volume: 399.75
  Hydrophobic surface: 557.146  Hydrophilic surface: 156.411
 
 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.