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MMsINC code: MMs02759999

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1O)CN1CCc2c([nH]c3c2cccc3)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0403 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.66656	SlogP: 4.36327	Reactive groups: 0

Topological Properties
Globularity: 0.147851	Sterimol/B1: 2.53138	Sterimol/B2: 2.57916	Sterimol/B3: 5.94046
Sterimol/B4: 7.80822	Sterimol/L: 16.5865

Surface and Volume Properties
Accessible surface: 601.766	Positive charged surface: 417.695	Negative charged surface: 178.94	Volume: 320.625
Hydrophobic surface: 484.11	Hydrophilic surface: 117.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02760000
PUBCHEM-ZINC01029161