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COMGENEX-ZINC04793946

 MMsINC code: MMs01161242
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1
InChI:   InChI=1/C24H27N5O/c1-4-17-9-8-12-19(15-17)25-24(30)29-14-13-21-20(16-29)23(28(2)3)27-22(26-21)18-10-6-5-7-11-18/h5-12,15H,4,13-14,16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.24322  SlogP: 4.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597314  Sterimol/B1: 2.41894  Sterimol/B2: 3.69605  Sterimol/B3: 5.85525
  Sterimol/B4: 8.42554  Sterimol/L: 19.5245 
 
 Surface and Volume Properties
  Accessible surface: 718.176  Positive charged surface: 505.428  Negative charged surface: 207.245  Volume: 403.125
  Hydrophobic surface: 641.99  Hydrophilic surface: 76.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.