MMsINC Database Search


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MMsINC code: MMs00700753

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(CCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8595 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.74155	SlogP: 4.01408	Reactive groups: 0

Topological Properties
Globularity: 0.00811908	Sterimol/B1: 2.37557	Sterimol/B2: 2.37754	Sterimol/B3: 3.15439
Sterimol/B4: 5.21641	Sterimol/L: 18.4935

Surface and Volume Properties
Accessible surface: 501.683	Positive charged surface: 273.436	Negative charged surface: 217.176	Volume: 251.375
Hydrophobic surface: 394.136	Hydrophilic surface: 107.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.