MMsINC Database Search


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MMsINC code: MMs02085738

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20FN3O2/c1-27-18-10-8-17(9-11-18)23-21(26)25-14-13-24-12-2-3-19(24)20(25)15-4-6-16(22)7-5-15/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0154 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -3.84235	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0953875	Sterimol/B1: 3.36365	Sterimol/B2: 4.5852	Sterimol/B3: 5.24018
Sterimol/B4: 6.14847	Sterimol/L: 16.7935

Surface and Volume Properties
Accessible surface: 613.953	Positive charged surface: 382.015	Negative charged surface: 231.938	Volume: 344
Hydrophobic surface: 554.09	Hydrophilic surface: 59.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.