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AURORAFEINCHEMIE-ZINC01250500

 MMsINC code: MMs00448157
Type: Neutral
Formula: C21H24N+
SMILES:   [NH+]12CC(C(CC1)CC2)C=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23N/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)15-20-16-22-13-11-17(20)12-14-22/h1-10,15,17,20H,11-14,16H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.43 g/mol  logS: -4.36273  SlogP: 2.86029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179938  Sterimol/B1: 2.38106  Sterimol/B2: 3.4453  Sterimol/B3: 4.00291
  Sterimol/B4: 9.48127  Sterimol/L: 13.6425 
 
 Surface and Volume Properties
  Accessible surface: 556.44  Positive charged surface: 397.428  Negative charged surface: 159.012  Volume: 319.625
  Hydrophobic surface: 515.001  Hydrophilic surface: 41.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00448158
AURORAFEINCHEMIE-ZINC01250500