MMsINC Database Search


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MMsINC code: MMs03175303

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

[n+]1(ccc(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.896 kcal/mol

Physical Properties
Molecular Weight: 260.36 g/mol	logS: -4.00608	SlogP: 4.01572	Reactive groups: 0

Topological Properties
Globularity: 0.201732	Sterimol/B1: 3.45311	Sterimol/B2: 4.61039	Sterimol/B3: 4.9861
Sterimol/B4: 6.64526	Sterimol/L: 12.478

Surface and Volume Properties
Accessible surface: 505	Positive charged surface: 301.658	Negative charged surface: 203.342	Volume: 278.625
Hydrophobic surface: 492.436	Hydrophilic surface: 12.564

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.