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COMGENEX-ZINC04910400

MMsINC code: MMs01167282

Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C21H22N4O4/c1-4-23(5-2)21(26)20-14-19(15-9-11-18(29-3)12-10-15)22-24(20)16-7-6-8-17(13-16)25(27)28/h6-14H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=155.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -5.62206  SlogP: 3.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594641  Sterimol/B1: 2.29777  Sterimol/B2: 2.61489  Sterimol/B3: 5.01913
  Sterimol/B4: 10.7881  Sterimol/L: 16.9924 
 
 Surface and Volume Properties
  Accessible surface: 653.257  Positive charged surface: 387.993  Negative charged surface: 265.264  Volume: 369.375
  Hydrophobic surface: 488.855  Hydrophilic surface: 164.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.