MMsINC Database Search


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MMsINC code: MMs02224121

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1ccc(cc1C(C=C)c1ccc(cc1)C#N)C

InChI:

InChI=1/C17H15NO/c1-3-15(14-7-5-13(11-18)6-8-14)16-10-12(2)4-9-17(16)19/h3-10,15,19H,1H2,2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.843 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.6484	SlogP: 3.8902	Reactive groups: 0

Topological Properties
Globularity: 0.302891	Sterimol/B1: 2.31523	Sterimol/B2: 4.15267	Sterimol/B3: 4.67329
Sterimol/B4: 7.48644	Sterimol/L: 13.2692

Surface and Volume Properties
Accessible surface: 494.781	Positive charged surface: 269.183	Negative charged surface: 225.598	Volume: 261
Hydrophobic surface: 334.708	Hydrophilic surface: 160.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.