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AURORAFEINCHEMIE-ZINC04730212

 MMsINC code: MMs00470502
Type: Neutral
Formula: C18H23N2+
SMILES:   [nH+]1c2cc(ccc2[nH]c1C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H22N2/c1-11-19-16-3-2-15(7-17(16)20-11)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3,(H,19,20)/p+1/t12-,13+,14-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -6.57726  SlogP: 3.75822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891685  Sterimol/B1: 3.32408  Sterimol/B2: 3.65651  Sterimol/B3: 3.6584
  Sterimol/B4: 5.49074  Sterimol/L: 14.7786 
 
 Surface and Volume Properties
  Accessible surface: 501.371  Positive charged surface: 393.178  Negative charged surface: 108.193  Volume: 281.625
  Hydrophobic surface: 420.993  Hydrophilic surface: 80.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00470503
AURORAFEINCHEMIE-ZINC04730212