MMsINC Database Search


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MMsINC code: MMs03964517

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(OC)cc2

InChI:

InChI=1/C20H20FN3O2/c1-26-15-6-7-17-14(12-15)13-18(22-17)20(25)24-10-8-23(9-11-24)19-5-3-2-4-16(19)21/h2-7,12-13,22H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.571 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -4.08379	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.0648475	Sterimol/B1: 2.54623	Sterimol/B2: 3.85037	Sterimol/B3: 4.14489
Sterimol/B4: 6.83431	Sterimol/L: 18.7962

Surface and Volume Properties
Accessible surface: 615.294	Positive charged surface: 393.404	Negative charged surface: 216.016	Volume: 331.875
Hydrophobic surface: 543.539	Hydrophilic surface: 71.755

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.