MMsINC Database Search


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MMsINC code: MMs00139255

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(CCn1cc(c2c1cccc2)C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-14-6-8-16(9-7-14)21-11-10-20-13-15(12-19)17-4-2-3-5-18(17)20/h2-9,13H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4602 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.23836	SlogP: 4.1668	Reactive groups: 0

Topological Properties
Globularity: 0.0940304	Sterimol/B1: 2.95569	Sterimol/B2: 4.34717	Sterimol/B3: 5.12666
Sterimol/B4: 5.4954	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 550.176	Positive charged surface: 308.912	Negative charged surface: 235.23	Volume: 283.75
Hydrophobic surface: 453.225	Hydrophilic surface: 96.951

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.