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PUBCHEM-ZINC05161564

 MMsINC code: MMs03217011
Type: Ionized
Formula: C22H29N2O3+
SMILES:   OC1CCC2C(CC3[NH+](C2)CCc2c3n(c3c2cccc3)C)C1C(OC)=O
InChI:   InChI=1/C22H28N2O3/c1-23-17-6-4-3-5-14(17)15-9-10-24-12-13-7-8-19(25)20(22(26)27-2)16(13)11-18(24)21(15)23/h3-6,13,16,18-20,25H,7-12H2,1-2H3/p+1/t13-,16-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -2.7704  SlogP: 1.69507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627961  Sterimol/B1: 2.16183  Sterimol/B2: 4.01537  Sterimol/B3: 4.34456
  Sterimol/B4: 7.66778  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 608.498  Positive charged surface: 469.718  Negative charged surface: 133.092  Volume: 369.875
  Hydrophobic surface: 535.38  Hydrophilic surface: 73.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03217010
PUBCHEM-ZINC05161564