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PUBCHEM-ZINC05924580

MMsINC code: MMs03445702

Type: Neutral
Formula: C21H28N3O2+
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)Nc1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C21H27N3O2/c1-2-7-24-17-6-4-3-5-16(17)22-19(24)23-18(25)20-9-14-8-15(10-20)12-21(26,11-14)13-20/h3-6,14-15,26H,2,7-13H2,1H3,(H,22,23,25)/p+1/t14-,15+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.55876  SlogP: 3.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701912  Sterimol/B1: 2.05297  Sterimol/B2: 3.42005  Sterimol/B3: 4.25465
  Sterimol/B4: 9.28677  Sterimol/L: 16.2718 
 
 Surface and Volume Properties
  Accessible surface: 596.932  Positive charged surface: 428.703  Negative charged surface: 168.229  Volume: 348.25
  Hydrophobic surface: 469.968  Hydrophilic surface: 126.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.