MMsINC Database Search


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MMsINC code: MMs03289443

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C17H15NO/c1-2-13-16(12-8-4-3-5-9-12)18-15-11-7-6-10-14(15)17(13)19/h3-11H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3263 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.68234	SlogP: 4.16977	Reactive groups: 0

Topological Properties
Globularity: 0.0858976	Sterimol/B1: 2.1056	Sterimol/B2: 2.26872	Sterimol/B3: 4.67826
Sterimol/B4: 6.96267	Sterimol/L: 14.1386

Surface and Volume Properties
Accessible surface: 469.193	Positive charged surface: 274.719	Negative charged surface: 187.686	Volume: 254.25
Hydrophobic surface: 395.986	Hydrophilic surface: 73.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.