MMsINC Database Search


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MMsINC code: MMs03917548

Type: Neutral
Formula: C₁₉H₁₈NO+

SMILES:

Oc1ccccc1\C=C/c1[n+](c2c(cc1)cccc2)CC

InChI:

InChI=1/C19H17NO/c1-2-20-17(13-11-15-7-3-5-9-18(15)20)14-12-16-8-4-6-10-19(16)21/h3-14H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.218 kcal/mol

Physical Properties
Molecular Weight: 276.359 g/mol	logS: -4.2085	SlogP: 4.2896	Reactive groups: 0

Topological Properties
Globularity: 0.4031	Sterimol/B1: 1.97355	Sterimol/B2: 3.58867	Sterimol/B3: 5.7907
Sterimol/B4: 8.12876	Sterimol/L: 12.3811

Surface and Volume Properties
Accessible surface: 482.112	Positive charged surface: 293.865	Negative charged surface: 185.904	Volume: 282.375
Hydrophobic surface: 419.39	Hydrophilic surface: 62.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.