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COMGENEX-ZINC04754222

 MMsINC code: MMs01157999
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1cc(ccc1)CC)c1ccc(cc1)CC
InChI:   InChI=1/C24H26N4O2/c1-3-16-8-10-18(11-9-16)22-26-21-12-13-28(15-20(21)23(29)27-22)24(30)25-19-7-5-6-17(4-2)14-19/h5-11,14H,3-4,12-13,15H2,1-2H3,(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)=49.8353 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: 0.0391334  Sterimol/B1: 2.34205  Sterimol/B2: 3.76009  Sterimol/B3: 5.91009
  Sterimol/B4: 6.67487  Sterimol/L: 21.6135 
 
 Surface and Volume Properties
  Accessible surface: 718.191  Positive charged surface: 468.221  Negative charged surface: 249.97  Volume: 396.125
  Hydrophobic surface: 561.424  Hydrophilic surface: 156.767
 
 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.