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PUBCHEM-ZINC05789690

 MMsINC code: MMs03386044
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-17(2)16-31-20-12-10-19(11-13-20)23(28)21-22(18-8-6-5-7-9-18)27(15-14-26(3)4)25(30)24(21)29/h5-13,17,21-22H,14-16H2,1-4H3/p+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.41557  SlogP: 1.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591839  Sterimol/B1: 3.70011  Sterimol/B2: 4.89473  Sterimol/B3: 4.92837
  Sterimol/B4: 6.33791  Sterimol/L: 21.166 
 
 Surface and Volume Properties
  Accessible surface: 742.103  Positive charged surface: 519.574  Negative charged surface: 222.529  Volume: 432.125
  Hydrophobic surface: 547.176  Hydrophilic surface: 194.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03386043
PUBCHEM-ZINC05789690