MMsINC Database Search


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MMsINC code: MMs00634715

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(C)c1ccc(cc1)C(CC#N)c1ccccc1

InChI:

InChI=1/C16H15NO/c1-18-15-9-7-14(8-10-15)16(11-12-17)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9372 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.37204	SlogP: 3.74078	Reactive groups: 0

Topological Properties
Globularity: 0.177107	Sterimol/B1: 3.60303	Sterimol/B2: 3.64177	Sterimol/B3: 4.24509
Sterimol/B4: 5.95733	Sterimol/L: 13.5319

Surface and Volume Properties
Accessible surface: 479.282	Positive charged surface: 296.08	Negative charged surface: 183.202	Volume: 247.5
Hydrophobic surface: 396.905	Hydrophilic surface: 82.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.