MMsINC Database Search


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MMsINC code: MMs03964515

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cc(OC)cc3)cc1

InChI:

InChI=1/C20H20FN3O2/c1-26-17-6-7-18-14(12-17)13-19(22-18)20(25)24-10-8-23(9-11-24)16-4-2-15(21)3-5-16/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)=160.902 kcal/mol

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

Topological Properties
Globularity: 0.0500886	Sterimol/B1: 2.83175	Sterimol/B2: 3.57428	Sterimol/B3: 4.29764
Sterimol/B4: 6.77007	Sterimol/L: 19.0129

Surface and Volume Properties
Accessible surface: 606.13	Positive charged surface: 383.429	Negative charged surface: 216.827	Volume: 329
Hydrophobic surface: 533.49	Hydrophilic surface: 72.64

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.