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PUBCHEM-ZINC06620820

 MMsINC code: MMs03823611
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CCCC)c1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc
cc1
InChI:   InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)22-21(23(28)18-10-7-6-8-11-18)24(29)25(30)27(22)15-14-26(2)3/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)=88.2946 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: 0.180487  Sterimol/B1: 3.27441  Sterimol/B2: 4.48982  Sterimol/B3: 6.64129
  Sterimol/B4: 9.27054  Sterimol/L: 17.4357 
 
 Surface and Volume Properties
  Accessible surface: 734.737  Positive charged surface: 530.742  Negative charged surface: 203.995  Volume: 430.625
  Hydrophobic surface: 534.747  Hydrophilic surface: 199.99
 
 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:


MMs03823602
PUBCHEM-ZINC06620820