MMsINC Database Search


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MMsINC code: MMs01479906

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1cc(ccc1)C)C

InChI:

InChI=1/C17H15NO/c1-12-6-5-7-13(10-12)11-15-14-8-3-4-9-16(14)18(2)17(15)19/h3-11H,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0043 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.36061	SlogP: 3.51202	Reactive groups: 0

Topological Properties
Globularity: 0.0427147	Sterimol/B1: 2.50555	Sterimol/B2: 3.76818	Sterimol/B3: 4.03236
Sterimol/B4: 5.88645	Sterimol/L: 15.0816

Surface and Volume Properties
Accessible surface: 486.178	Positive charged surface: 302.52	Negative charged surface: 183.658	Volume: 255.375
Hydrophobic surface: 463.886	Hydrophilic surface: 22.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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.