MMsINC Database Search


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MMsINC code: MMs02653061

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(CC(=O)NC1CC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H21FN2O/c1-24-13-19(17-4-2-3-5-20(17)24)18(12-21(25)23-16-10-11-16)14-6-8-15(22)9-7-14/h2-9,13,16,18H,10-12H2,1H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7231 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -4.14813	SlogP: 4.4772	Reactive groups: 0

Topological Properties
Globularity: 0.199012	Sterimol/B1: 2.21838	Sterimol/B2: 5.03388	Sterimol/B3: 6.65549
Sterimol/B4: 7.14577	Sterimol/L: 15.7274

Surface and Volume Properties
Accessible surface: 616.937	Positive charged surface: 381.793	Negative charged surface: 230.369	Volume: 334.75
Hydrophobic surface: 529.706	Hydrophilic surface: 87.231

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.