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PUBCHEM-ZINC05626487

 MMsINC code: MMs03328825
Type: Neutral
Formula: C22H22N4O4
SMILES:   Oc1nc(nc2c1cccc2)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChI:   InChI=1/C22H22N4O4/c27-21-18-8-4-5-9-19(18)23-20(24-21)14-25(16-6-2-1-3-7-16)22(28)15-10-12-17(13-11-15)26(29)30/h4-5,8-13,16H,1-3,6-7,14H2,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -5.98496  SlogP: 4.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730234  Sterimol/B1: 3.19897  Sterimol/B2: 4.75121  Sterimol/B3: 5.21204
  Sterimol/B4: 5.35029  Sterimol/L: 17.9953 
 
 Surface and Volume Properties
  Accessible surface: 637.74  Positive charged surface: 354.496  Negative charged surface: 277.267  Volume: 366.375
  Hydrophobic surface: 445.182  Hydrophilic surface: 192.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.