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AURORAFEINCHEMIE-ZINC04074112

 MMsINC code: MMs00466859
Type: Neutral
Formula: C20H25N2O+
SMILES:   OCC1C\2CC3[N+](C1Cc1c3[nH]c3c1cccc3)(C/C/2=C\C)C
InChI:   InChI=1/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3+/t14-,16-,18-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -2.71858  SlogP: 3.26407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172647  Sterimol/B1: 3.90083  Sterimol/B2: 4.03091  Sterimol/B3: 4.18074
  Sterimol/B4: 5.70008  Sterimol/L: 15.8932 
 
 Surface and Volume Properties
  Accessible surface: 524.345  Positive charged surface: 382.442  Negative charged surface: 139.115  Volume: 308.875
  Hydrophobic surface: 423.311  Hydrophilic surface: 101.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules: no related molecules available.