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PUBCHEM-ZINC06472179

 MMsINC code: MMs03752722
Type: Ionized
Formula: C23H32N2O4+2
SMILES:   O1C(CC(OC1c1ccc(cc1)C[NH3+])C[NH+]1CC(O)CC1)c1ccc(cc1)CO
InChI:   InChI=1/C23H30N2O4/c24-12-16-1-7-19(8-2-16)23-28-21(14-25-10-9-20(27)13-25)11-22(29-23)18-5-3-17(15-26)4-6-18/h1-8,20-23,26-27H,9-15,24H2/p+2/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.07608  SlogP: 0.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756431  Sterimol/B1: 2.70452  Sterimol/B2: 4.15096  Sterimol/B3: 4.6557
  Sterimol/B4: 11.0304  Sterimol/L: 18.1364 
 
 Surface and Volume Properties
  Accessible surface: 724.398  Positive charged surface: 553.401  Negative charged surface: 170.997  Volume: 403.625
  Hydrophobic surface: 511.043  Hydrophilic surface: 213.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03752721
PUBCHEM-ZINC06472179