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PUBCHEM-ZINC05132714

 MMsINC code: MMs03207685
Type: Neutral
Formula: C23H29N2O4+
SMILES:   O(C)c1cc2[nH]c3C4[N+]5(C(Cc3c2cc1)C(C(C4)\C(\C5)=C\C)(C(OC)=
O)CO)C
InChI:   InChI=1/C23H29N2O4/c1-5-13-11-25(2)19-10-17(13)23(12-26,22(27)29-4)20(25)9-16-15-7-6-14(28-3)8-18(15)24-21(16)19/h5-8,17,19-20,24,26H,9-12H2,1-4H3/q+1/b13-5+/t17-,19-,20-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -2.73184  SlogP: 2.81587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11427  Sterimol/B1: 3.12969  Sterimol/B2: 3.89695  Sterimol/B3: 4.19871
  Sterimol/B4: 7.5999  Sterimol/L: 18.0251 
 
 Surface and Volume Properties
  Accessible surface: 621.374  Positive charged surface: 490.123  Negative charged surface: 128.213  Volume: 379.125
  Hydrophobic surface: 503.29  Hydrophilic surface: 118.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.