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COMGENEX-ZINC04570759

 MMsINC code: MMs01147129
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1ccccc1NC(=O)NC(C)C1=Nc2c(cccc2)C(=O)N1CCOC
InChI:   InChI=1/C21H24N4O4/c1-14(22-21(27)24-17-10-6-7-11-18(17)29-3)19-23-16-9-5-4-8-15(16)20(26)25(19)12-13-28-2/h4-11,14H,12-13H2,1-3H3,(H2,22,24,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -4.44334  SlogP: 3.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168719  Sterimol/B1: 1.969  Sterimol/B2: 4.90414  Sterimol/B3: 6.99604
  Sterimol/B4: 8.27677  Sterimol/L: 17.0889 
 
 Surface and Volume Properties
  Accessible surface: 690.611  Positive charged surface: 492.801  Negative charged surface: 197.81  Volume: 376.375
  Hydrophobic surface: 582.942  Hydrophilic surface: 107.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.