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IFLAB-ZINC04568848

 MMsINC code: MMs02059456
Type: Neutral
Formula: C21H24N4O5
SMILES:   O1c2cc(ccc2OC1)C(N1CCN(CC1)C)CNC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.98886  SlogP: 2.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065372  Sterimol/B1: 3.14027  Sterimol/B2: 3.35569  Sterimol/B3: 4.46623
  Sterimol/B4: 9.567  Sterimol/L: 18.8245 
 
 Surface and Volume Properties
  Accessible surface: 673.007  Positive charged surface: 442.985  Negative charged surface: 230.022  Volume: 377.375
  Hydrophobic surface: 493.03  Hydrophilic surface: 179.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02059457
IFLAB-ZINC04568848