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PUBCHEM-ZINC05159351

 MMsINC code: MMs03215205
Type: Neutral
Formula: C20H22N3+
SMILES:   [N+]12(C(Cc3c(cncc3)C1C)c1[nH]c3c(c1CC2)cccc3)C
InChI:   InChI=1/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -2.77348  SlogP: 4.11494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599167  Sterimol/B1: 2.37721  Sterimol/B2: 3.22273  Sterimol/B3: 3.30002
  Sterimol/B4: 7.17367  Sterimol/L: 15.0891 
 
 Surface and Volume Properties
  Accessible surface: 509.635  Positive charged surface: 361.05  Negative charged surface: 143.057  Volume: 305.25
  Hydrophobic surface: 442.207  Hydrophilic surface: 67.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.