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MMsINC code: MMs01896084

Type: Neutral
Formula: C₂₀H₂₂FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H22FN3O/c21-15-5-7-16(8-6-15)24-11-9-23(10-12-24)14-20(25)18-13-22-19-4-2-1-3-17(18)19/h1-8,13,20,22,25H,9-12,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.798 kcal/mol

Physical Properties
Molecular Weight: 339.414 g/mol	logS: -3.50926	SlogP: 3.2581	Reactive groups: 0

Topological Properties
Globularity: 0.0388907	Sterimol/B1: 2.53036	Sterimol/B2: 3.1632	Sterimol/B3: 4.01954
Sterimol/B4: 6.86565	Sterimol/L: 18.835

Surface and Volume Properties
Accessible surface: 593.946	Positive charged surface: 363.633	Negative charged surface: 225.881	Volume: 330.125
Hydrophobic surface: 495.113	Hydrophilic surface: 98.833

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01896085
IBS-ZINC04812506