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COMGENEX-ZINC04930373

 MMsINC code: MMs01170997
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1cc(ccc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-3-16-6-4-7-18(14-16)23-22(27)26-13-5-8-19(26)21-24-20(25-28-21)17-11-9-15(2)10-12-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.90439  SlogP: 5.07189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792663  Sterimol/B1: 2.22082  Sterimol/B2: 3.09124  Sterimol/B3: 4.55894
  Sterimol/B4: 11.5318  Sterimol/L: 17.0174 
 
 Surface and Volume Properties
  Accessible surface: 681.56  Positive charged surface: 437.124  Negative charged surface: 244.436  Volume: 368.875
  Hydrophobic surface: 595.786  Hydrophilic surface: 85.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.