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PUBCHEM-ZINC06379954

 MMsINC code: MMs03693360
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1ccc
cc1
InChI:   InChI=1/C25H30N2O4/c1-4-16-31-20-13-8-12-19(17-20)23(28)21-22(18-10-6-5-7-11-18)27(25(30)24(21)29)15-9-14-26(2)3/h5-8,10-13,17,22,28H,4,9,14-16H2,1-3H3/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)=82.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.51723  SlogP: 2.5272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520837  Sterimol/B1: 3.49727  Sterimol/B2: 3.59306  Sterimol/B3: 4.5064
  Sterimol/B4: 10.6922  Sterimol/L: 19.2991 
 
 Surface and Volume Properties
  Accessible surface: 768.153  Positive charged surface: 543.096  Negative charged surface: 225.056  Volume: 433
  Hydrophobic surface: 588.192  Hydrophilic surface: 179.961
 
 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:


MMs03693351
PUBCHEM-ZINC06379954