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MMsINC code: MMs01686765

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-3-15-8-6-7-14(2)20(15)22-19(23)12-11-16-13-21-18-10-5-4-9-17(16)18/h4-10,13,21H,3,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5063 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.42432	SlogP: 4.60996	Reactive groups: 0

Topological Properties
Globularity: 0.0360836	Sterimol/B1: 2.50993	Sterimol/B2: 2.83212	Sterimol/B3: 3.45671
Sterimol/B4: 7.93422	Sterimol/L: 16.7473

Surface and Volume Properties
Accessible surface: 577.369	Positive charged surface: 353.659	Negative charged surface: 219.185	Volume: 319.875
Hydrophobic surface: 480.611	Hydrophilic surface: 96.758

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