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NANOSIN-ZINC01877281

 MMsINC code: MMs02199226
Type: Neutral
Formula: C20H22N4O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H22N4O5/c1-20(2,3)15-7-5-14(6-8-15)19(27)21-12-18(26)23-22-11-13-4-9-17(25)16(10-13)24(28)29/h4-11,25H,12H2,1-3H3,(H,21,27)(H,23,26)/b22-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -6.15858  SlogP: 2.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110928  Sterimol/B1: 2.36717  Sterimol/B2: 4.20142  Sterimol/B3: 4.88123
  Sterimol/B4: 5.48776  Sterimol/L: 22.9743 
 
 Surface and Volume Properties
  Accessible surface: 698.149  Positive charged surface: 396.512  Negative charged surface: 301.637  Volume: 368.125
  Hydrophobic surface: 395.285  Hydrophilic surface: 302.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.