MMsINC Database Search


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MMsINC code: MMs02390296

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1684 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.19109	SlogP: 3.7286	Reactive groups: 0

Topological Properties
Globularity: 0.0708321	Sterimol/B1: 2.07876	Sterimol/B2: 2.90895	Sterimol/B3: 4.57732
Sterimol/B4: 5.49331	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 490.636	Positive charged surface: 284.657	Negative charged surface: 205.979	Volume: 247.875
Hydrophobic surface: 455.95	Hydrophilic surface: 34.686

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.