MMsINC Database Search


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MMsINC code: MMs02098038

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(c1nc(C)c(cc1C#N)-c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H16N2O2/c1-14-19(15-6-4-3-5-7-15)12-16(13-21)20(22-14)24-18-10-8-17(23-2)9-11-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2654 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.36179	SlogP: 4.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0674411	Sterimol/B1: 2.2386	Sterimol/B2: 3.48287	Sterimol/B3: 3.90181
Sterimol/B4: 8.69477	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 581.392	Positive charged surface: 355.572	Negative charged surface: 222.366	Volume: 312.25
Hydrophobic surface: 490.145	Hydrophilic surface: 91.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.