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PUBCHEM-ZINC01009573

 MMsINC code: MMs02756064
Type: Ionized
Formula: C20H24N3O4+
SMILES:   O(C)c1ccc(NC(=O)C([NH+]2CCCCC2)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C20H23N3O4/c1-27-18-10-8-16(9-11-18)21-20(24)19(22-12-3-2-4-13-22)15-6-5-7-17(14-15)23(25)26/h5-11,14,19H,2-4,12-13H2,1H3,(H,21,24)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.82313  SlogP: 2.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953257  Sterimol/B1: 4.07502  Sterimol/B2: 4.74893  Sterimol/B3: 5.62905
  Sterimol/B4: 7.87782  Sterimol/L: 17.3069 
 
 Surface and Volume Properties
  Accessible surface: 645.849  Positive charged surface: 412.944  Negative charged surface: 232.905  Volume: 359.375
  Hydrophobic surface: 520.434  Hydrophilic surface: 125.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02756063
PUBCHEM-ZINC01009573