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MMsINC code: MMs00411526

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccc(OC)cc1CN1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C20H22N2O2/c1-23-15-7-8-20(24-2)14(11-15)12-22-10-9-17-16-5-3-4-6-18(16)21-19(17)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4486 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.75168	SlogP: 4.27617	Reactive groups: 0

Topological Properties
Globularity: 0.125229	Sterimol/B1: 2.43251	Sterimol/B2: 4.13256	Sterimol/B3: 4.26989
Sterimol/B4: 8.3854	Sterimol/L: 16.2304

Surface and Volume Properties
Accessible surface: 596.322	Positive charged surface: 446.318	Negative charged surface: 144.801	Volume: 324.875
Hydrophobic surface: 545.659	Hydrophilic surface: 50.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00411527
ASINEX-ZINC04951306