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NCID-ZINC05759631

 MMsINC code: MMs02495567
Type: Neutral
Formula: C22H27N2O3+
SMILES:   O(C(=O)C1(C\2CC3[N+](C1Cc1c3[nH]c3c1cccc3)(C/C/2=C\C)C)CO)C
InChI:   InChI=1/C22H27N2O3/c1-4-13-11-24(2)18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23-20(15)18/h4-8,16,18-19,23,25H,9-12H2,1-3H3/q+1/b13-4+/t16-,18-,19-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -2.68146  SlogP: 2.80727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167897  Sterimol/B1: 2.77674  Sterimol/B2: 3.87213  Sterimol/B3: 4.22582
  Sterimol/B4: 7.66828  Sterimol/L: 15.7314 
 
 Surface and Volume Properties
  Accessible surface: 585.97  Positive charged surface: 437.267  Negative charged surface: 146.089  Volume: 353.875
  Hydrophobic surface: 477.489  Hydrophilic surface: 108.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.