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MMsINC code: MMs01005137

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)c2cc3[nH]ccc3cc2)cc1

InChI:

InChI=1/C20H20FN3O/c21-17-3-5-18(6-4-17)24-11-9-23(10-12-24)14-20(25)16-2-1-15-7-8-22-19(15)13-16/h1-8,13,22H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.116 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.04315	SlogP: 3.3119	Reactive groups: 0

Topological Properties
Globularity: 0.0282894	Sterimol/B1: 2.64584	Sterimol/B2: 2.77423	Sterimol/B3: 3.75803
Sterimol/B4: 5.22574	Sterimol/L: 20.1539

Surface and Volume Properties
Accessible surface: 589.727	Positive charged surface: 355.867	Negative charged surface: 227.749	Volume: 322.75
Hydrophobic surface: 499.932	Hydrophilic surface: 89.795

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

MMs01005138
CHEMDIV-ZINC06737051