MMsINC Database Search


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MMsINC code: MMs02371360

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[N+](Cc1ccccc1)(C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C18H22N/c1-19(2,16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14H,15-16H2,1-2H3/q+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5742 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.39967	SlogP: 4.2428	Reactive groups: 0

Topological Properties
Globularity: 0.0868914	Sterimol/B1: 2.94029	Sterimol/B2: 3.11021	Sterimol/B3: 4.68281
Sterimol/B4: 4.8401	Sterimol/L: 16.2708

Surface and Volume Properties
Accessible surface: 517.962	Positive charged surface: 341.035	Negative charged surface: 176.927	Volume: 284.625
Hydrophobic surface: 471.124	Hydrophilic surface: 46.838

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.