MMsINC Database Search


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MMsINC code: MMs03261536

Type: Neutral
Formula: C₂₂H₂₄N+

SMILES:

[n+]1(ccc(cc1C(C)C)-c1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C22H24N/c1-17(2)22-15-21(20-7-5-4-6-8-20)13-14-23(22)16-19-11-9-18(3)10-12-19/h4-15,17H,16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.494 kcal/mol

Physical Properties
Molecular Weight: 302.441 g/mol	logS: -5.38149	SlogP: 5.38762	Reactive groups: 0

Topological Properties
Globularity: 0.0707035	Sterimol/B1: 3.57807	Sterimol/B2: 3.68832	Sterimol/B3: 4.01057
Sterimol/B4: 8.1881	Sterimol/L: 16.5812

Surface and Volume Properties
Accessible surface: 597.59	Positive charged surface: 354.143	Negative charged surface: 231.548	Volume: 331.875
Hydrophobic surface: 542.018	Hydrophilic surface: 55.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.