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PUBCHEM-ZINC06869465

 MMsINC code: MMs03883535
Type: Ionized
Formula: C23H28N3O4+
SMILES:   Oc1ccc(cc1)C1N(CCC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,19-20,27H,3-5,14-15H2,1-2H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.87054  SlogP: 1.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150932  Sterimol/B1: 3.55296  Sterimol/B2: 5.83202  Sterimol/B3: 6.26357
  Sterimol/B4: 7.71103  Sterimol/L: 17.0126 
 
 Surface and Volume Properties
  Accessible surface: 714.276  Positive charged surface: 476.034  Negative charged surface: 238.242  Volume: 408.75
  Hydrophobic surface: 498.081  Hydrophilic surface: 216.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03883530
PUBCHEM-ZINC06869465