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PUBCHEM-ZINC05986014

 MMsINC code: MMs03478150
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(C)c1c(cccc1OC)C([NH+]1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O4/c1-24(2)17-13-11-16(12-14-17)21(25-15-6-5-9-19(25)23(26)27)18-8-7-10-20(28-3)22(18)29-4/h7-8,10-14,19,21H,5-6,9,15H2,1-4H3,(H,26,27)/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.778  SlogP: 2.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219562  Sterimol/B1: 3.7046  Sterimol/B2: 6.14421  Sterimol/B3: 6.1778
  Sterimol/B4: 8.31848  Sterimol/L: 13.7916 
 
 Surface and Volume Properties
  Accessible surface: 674.608  Positive charged surface: 554.764  Negative charged surface: 119.844  Volume: 404.625
  Hydrophobic surface: 605.845  Hydrophilic surface: 68.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03478149
PUBCHEM-ZINC05986014