MMsINC Database Search


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MMsINC code: MMs02690025

Type: Neutral
Formula: C₁₉H₁₅NO

SMILES:

O=C/1c2c(CC\C\1=C/c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C19H15NO/c21-19-14(10-9-13-5-1-2-7-17(13)19)11-15-12-20-18-8-4-3-6-16(15)18/h1-8,11-12,20H,9-10H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4813 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -4.64224	SlogP: 4.38037	Reactive groups: 1

Topological Properties
Globularity: 0.0668477	Sterimol/B1: 2.83288	Sterimol/B2: 3.40401	Sterimol/B3: 4.08501
Sterimol/B4: 5.76016	Sterimol/L: 15.7074

Surface and Volume Properties
Accessible surface: 504.033	Positive charged surface: 293.601	Negative charged surface: 206.142	Volume: 274.125
Hydrophobic surface: 451.089	Hydrophilic surface: 52.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.