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MMsINC code: MMs00781297

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(CN1CCc2c(C1)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O/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/h2-9,21H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7914 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.14274	SlogP: 3.98369	Reactive groups: 0

Topological Properties
Globularity: 0.0532185	Sterimol/B1: 2.03879	Sterimol/B2: 2.37654	Sterimol/B3: 4.65086
Sterimol/B4: 8.35157	Sterimol/L: 16.421

Surface and Volume Properties
Accessible surface: 560.6	Positive charged surface: 337.597	Negative charged surface: 218.183	Volume: 310.5
Hydrophobic surface: 507.323	Hydrophilic surface: 53.277

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

MMs00781298
CHEMBRIDGE-ZINC04737112