MMsINC Database Search


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MMsINC code: MMs02343046

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1ccc(cc1)CCc1nc2c(cc1)cccc2

InChI:

InChI=1/C17H15NO/c19-16-11-6-13(7-12-16)5-9-15-10-8-14-3-1-2-4-17(14)18-15/h1-4,6-8,10-12,19H,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5065 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.62879	SlogP: 3.72554	Reactive groups: 0

Topological Properties
Globularity: 0.0263366	Sterimol/B1: 2.60202	Sterimol/B2: 3.39016	Sterimol/B3: 3.60943
Sterimol/B4: 4.85891	Sterimol/L: 16.7948

Surface and Volume Properties
Accessible surface: 502.431	Positive charged surface: 288.191	Negative charged surface: 208.704	Volume: 256.75
Hydrophobic surface: 439.029	Hydrophilic surface: 63.402

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.