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PUBCHEM-ZINC05832632

 MMsINC code: MMs03406266
Type: Ionized
Formula: C21H23N2O2+
SMILES:   O(C(=O)C)C1C23C(=Nc4c2cccc4)C2[NH+]4C/C(/C(C1C4C3)C2)=C\C
InChI:   InChI=1/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/p+1/b12-3+/t13-,16-,17-,18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -3.73047  SlogP: 1.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125111  Sterimol/B1: 3.61707  Sterimol/B2: 3.97513  Sterimol/B3: 5.0236
  Sterimol/B4: 6.45452  Sterimol/L: 15.5839 
 
 Surface and Volume Properties
  Accessible surface: 559.897  Positive charged surface: 376.391  Negative charged surface: 183.506  Volume: 327.5
  Hydrophobic surface: 478.504  Hydrophilic surface: 81.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03406265
PUBCHEM-ZINC05832632