MMsINC Database Search


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MMsINC code: MMs02710271

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C18H14N2O2/c1-21-17-8-5-14(10-18(17)22-2)9-16(12-20)15-6-3-13(11-19)4-7-15/h3-10H,1-2H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.565 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.47081	SlogP: 3.63967	Reactive groups: 0

Topological Properties
Globularity: 0.0267091	Sterimol/B1: 2.34915	Sterimol/B2: 2.74397	Sterimol/B3: 3.7594
Sterimol/B4: 7.49816	Sterimol/L: 18.0127

Surface and Volume Properties
Accessible surface: 554.355	Positive charged surface: 346.924	Negative charged surface: 207.431	Volume: 287.125
Hydrophobic surface: 402.143	Hydrophilic surface: 152.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.