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COMGENEX-ZINC04760851

 MMsINC code: MMs01158387
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C21H24N4O3/c1-14-8-4-6-10-17(14)24-21(27)22-15(2)19-23-18-11-7-5-9-16(18)20(26)25(19)12-13-28-3/h4-11,15H,12-13H2,1-3H3,(H2,22,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.55343  SlogP: 3.33742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146922  Sterimol/B1: 2.79154  Sterimol/B2: 4.19376  Sterimol/B3: 6.7592
  Sterimol/B4: 8.02697  Sterimol/L: 17.3804 
 
 Surface and Volume Properties
  Accessible surface: 670.27  Positive charged surface: 451.076  Negative charged surface: 219.195  Volume: 370.125
  Hydrophobic surface: 579.257  Hydrophilic surface: 91.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.