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PUBCHEM-ZINC03614430

 MMsINC code: MMs03022712
Type: Ionized
Formula: C21H24N3O6+
SMILES:   O1c2cc(C([NH+]3CCCCC3)C(=O)Nc3ccc(OC)cc3)c([N+](=O)[O-])cc2O
C1
InChI:   InChI=1/C21H23N3O6/c1-28-15-7-5-14(6-8-15)22-21(25)20(23-9-3-2-4-10-23)16-11-18-19(30-13-29-18)12-17(16)24(26)27/h5-8,11-12,20H,2-4,9-10,13H2,1H3,(H,22,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -4.77823  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14644  Sterimol/B1: 2.95167  Sterimol/B2: 6.06066  Sterimol/B3: 6.59576
  Sterimol/B4: 7.17328  Sterimol/L: 16.9369 
 
 Surface and Volume Properties
  Accessible surface: 665.22  Positive charged surface: 446.486  Negative charged surface: 218.734  Volume: 380.875
  Hydrophobic surface: 516.879  Hydrophilic surface: 148.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03022711
PUBCHEM-ZINC03614430