MMsINC Database Search


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MMsINC code: MMs00110815

Type: Neutral
Formula: C₂₀H₁₈FNO

SMILES:

Fc1c2c(cccc2)c(cc1)C(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C20H18FNO/c1-14(15-7-3-2-4-8-15)13-22-20(23)18-11-12-19(21)17-10-6-5-9-16(17)18/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0154 kcal/mol

Physical Properties
Molecular Weight: 307.368 g/mol	logS: -5.73501	SlogP: 4.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0415436	Sterimol/B1: 2.39571	Sterimol/B2: 3.21777	Sterimol/B3: 4.78196
Sterimol/B4: 6.80254	Sterimol/L: 17.1921

Surface and Volume Properties
Accessible surface: 563.471	Positive charged surface: 299.924	Negative charged surface: 252.688	Volume: 305.5
Hydrophobic surface: 512.869	Hydrophilic surface: 50.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.