MMsINC Database Search


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MMsINC code: MMs00431612

Type: Neutral
Formula: C₂₀H₁₈N+

SMILES:

[n+]1(ccc(cc1)\C=C\c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C20H18N/c1-21-15-13-18(14-16-21)8-7-17-9-11-20(12-10-17)19-5-3-2-4-6-19/h2-16H,1H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.505 kcal/mol

Physical Properties
Molecular Weight: 272.371 g/mol	logS: -5.29692	SlogP: 4.7077	Reactive groups: 0

Topological Properties
Globularity: 0.00162719	Sterimol/B1: 2.10255	Sterimol/B2: 2.51313	Sterimol/B3: 3.92636
Sterimol/B4: 4.04969	Sterimol/L: 19.4123

Surface and Volume Properties
Accessible surface: 559.482	Positive charged surface: 332.475	Negative charged surface: 216.386	Volume: 296.5
Hydrophobic surface: 500.084	Hydrophilic surface: 59.398

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.