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MMsINC code: MMs01738274

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC(CN1CCc2c(C1)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N2O/c1-14-20(17-8-4-5-9-18(17)21-14)19(23)13-22-11-10-15-6-2-3-7-16(15)12-22/h2-9,19,21,23H,10-13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9304 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.60885	SlogP: 3.92989	Reactive groups: 0

Topological Properties
Globularity: 0.0487087	Sterimol/B1: 2.26455	Sterimol/B2: 3.17121	Sterimol/B3: 3.91945
Sterimol/B4: 8.08982	Sterimol/L: 16.96

Surface and Volume Properties
Accessible surface: 563.95	Positive charged surface: 347.034	Negative charged surface: 212.287	Volume: 313.625
Hydrophobic surface: 498.485	Hydrophilic surface: 65.465

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

MMs01738275
IBS-ZINC00490718