MMsINC Database Search


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MMsINC code: MMs02413124

Type: Neutral
Formula: C₁₉H₁₆NO₂+

SMILES:

OC(=O)C[n+]1c2c(ccc1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C19H15NO2/c21-19(22)14-20-17(12-10-15-6-2-1-3-7-15)13-11-16-8-4-5-9-18(16)20/h1-13H,14H2/p+1/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.192 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -4.23908	SlogP: 3.6487	Reactive groups: 0

Topological Properties
Globularity: 0.423525	Sterimol/B1: 2.33337	Sterimol/B2: 3.12795	Sterimol/B3: 6.18271
Sterimol/B4: 8.72576	Sterimol/L: 11.9675

Surface and Volume Properties
Accessible surface: 497.042	Positive charged surface: 283.668	Negative charged surface: 210.785	Volume: 285.875
Hydrophobic surface: 410.123	Hydrophilic surface: 86.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02413125
NCID-ZINC04895958