MMsINC Database Search


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MMsINC code: MMs00284163

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

[n+]1(ccc(cc1)-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C19H18N/c1-16-7-9-18(10-8-16)19-11-13-20(14-12-19)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3571 kcal/mol

Physical Properties
Molecular Weight: 260.36 g/mol	logS: -4.66456	SlogP: 4.26422	Reactive groups: 0

Topological Properties
Globularity: 0.0769977	Sterimol/B1: 3.4455	Sterimol/B2: 3.62934	Sterimol/B3: 3.63604
Sterimol/B4: 4.5567	Sterimol/L: 16.0957

Surface and Volume Properties
Accessible surface: 535.815	Positive charged surface: 309.744	Negative charged surface: 215.168	Volume: 284.125
Hydrophobic surface: 499.125	Hydrophilic surface: 36.69

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.