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PUBCHEM-ZINC06620768

 MMsINC code: MMs03823411
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CCCC)c1cc(ccc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccc
cc1
InChI:   InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)23(28)21-22(18-10-7-6-8-11-18)27(15-14-26(2)3)25(30)24(21)29/h6-13,17,22,28H,4-5,14-16H2,1-3H3/p+1/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.83068  SlogP: 2.5272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472305  Sterimol/B1: 3.52602  Sterimol/B2: 4.31155  Sterimol/B3: 4.56761
  Sterimol/B4: 8.93275  Sterimol/L: 19.4118 
 
 Surface and Volume Properties
  Accessible surface: 767.999  Positive charged surface: 544.907  Negative charged surface: 223.092  Volume: 433.375
  Hydrophobic surface: 592.779  Hydrophilic surface: 175.22
 
 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:


MMs03823402
PUBCHEM-ZINC06620768