MMsINC Database Search


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MMsINC code: MMs02113012

Type: Neutral
Formula: C₂₀H₁₅FN₂O

SMILES:

Fc1ccc(cc1)-c1nc(Oc2cc(cc(c2)C)C)c(cc1)C#N

InChI:

InChI=1/C20H15FN2O/c1-13-9-14(2)11-18(10-13)24-20-16(12-22)5-8-19(23-20)15-3-6-17(21)7-4-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.238 kcal/mol

Physical Properties
Molecular Weight: 318.351 g/mol	logS: -6.20964	SlogP: 5.16852	Reactive groups: 0

Topological Properties
Globularity: 0.0306939	Sterimol/B1: 2.14736	Sterimol/B2: 2.67079	Sterimol/B3: 3.77866
Sterimol/B4: 10.2343	Sterimol/L: 14.7951

Surface and Volume Properties
Accessible surface: 539.703	Positive charged surface: 268.68	Negative charged surface: 265.819	Volume: 306.625
Hydrophobic surface: 445.366	Hydrophilic surface: 94.337

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.