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AURORAFEINCHEMIE-ZINC04027144

 MMsINC code: MMs00462055
Type: Ionized
Formula: C25H33N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N4CCCCC4)=CC=3)C([NH2+]C)CCc2cc1O
C
InChI:   InChI=1/C25H32N2O4/c1-26-19-10-8-16-14-22(29-2)24(30-3)25(31-4)23(16)17-9-11-20(21(28)15-18(17)19)27-12-6-5-7-13-27/h9,11,14-15,19,26H,5-8,10,12-13H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.549 g/mol  logS: -4.37219  SlogP: 2.48267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121462  Sterimol/B1: 2.17274  Sterimol/B2: 2.41285  Sterimol/B3: 6.69684
  Sterimol/B4: 9.19378  Sterimol/L: 18.2614 
 
 Surface and Volume Properties
  Accessible surface: 703.831  Positive charged surface: 598.614  Negative charged surface: 105.217  Volume: 428.5
  Hydrophobic surface: 596.477  Hydrophilic surface: 107.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00462054
AURORAFEINCHEMIE-ZINC04027144