MMsINC Database Search


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MMsINC code: MMs02110539

Type: Neutral
Formula: C₂₁H₁₈FNO₂

SMILES:

Fc1ccc(cc1)CNC(=O)\C=C\c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C21H18FNO2/c1-25-20-12-8-16(18-4-2-3-5-19(18)20)9-13-21(24)23-14-15-6-10-17(22)11-7-15/h2-13H,14H2,1H3,(H,23,24)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4095 kcal/mol

Physical Properties
Molecular Weight: 335.378 g/mol	logS: -6.02797	SlogP: 4.5835	Reactive groups: 0

Topological Properties
Globularity: 0.0273177	Sterimol/B1: 1.97652	Sterimol/B2: 3.61642	Sterimol/B3: 3.62382
Sterimol/B4: 8.91875	Sterimol/L: 18.2363

Surface and Volume Properties
Accessible surface: 613.371	Positive charged surface: 343.241	Negative charged surface: 259.059	Volume: 326
Hydrophobic surface: 554.565	Hydrophilic surface: 58.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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.