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MMsINC code: MMs02184425

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(\C(=C\Nc1ccccc1)\C)c1ccccc1

InChI:

InChI=1/C16H15NO/c1-13(12-17-15-10-6-3-7-11-15)16(18)14-8-4-2-5-9-14/h2-12,17H,1H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5546 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.57011	SlogP: 3.8852	Reactive groups: 1

Topological Properties
Globularity: 0.093581	Sterimol/B1: 2.03041	Sterimol/B2: 3.33356	Sterimol/B3: 4.74707
Sterimol/B4: 6.93113	Sterimol/L: 14.7144

Surface and Volume Properties
Accessible surface: 480.829	Positive charged surface: 258.6	Negative charged surface: 222.229	Volume: 248.625
Hydrophobic surface: 447.409	Hydrophilic surface: 33.42

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

MMs02184426
MDPI-ZINC04235493