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PUBCHEM-ZINC06170090

 MMsINC code: MMs03578418
Type: Ionized
Formula: C23H29N2O5+
SMILES:   O(C)c1cc(ccc1O)C[NH+]1CCC(CC1)C(=O)NC(C(OC)=O)c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-29-20-14-16(8-9-19(20)26)15-25-12-10-18(11-13-25)22(27)24-21(23(28)30-2)17-6-4-3-5-7-17/h3-9,14,18,21,26H,10-13,15H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -3.57787  SlogP: 1.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152852  Sterimol/B1: 2.40065  Sterimol/B2: 2.62922  Sterimol/B3: 7.89831
  Sterimol/B4: 7.93178  Sterimol/L: 17.826 
 
 Surface and Volume Properties
  Accessible surface: 728.399  Positive charged surface: 528.821  Negative charged surface: 199.578  Volume: 407
  Hydrophobic surface: 605.319  Hydrophilic surface: 123.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03578417
PUBCHEM-ZINC06170090