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MMsINC code: MMs00411680

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H22N2O3/c21-13-16-1-3-17(4-2-16)18-5-7-20(8-6-18)25-15-19(23)14-22-9-11-24-12-10-22/h1-8,19,23H,9-12,14-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.555 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.1994	SlogP: 2.29718	Reactive groups: 0

Topological Properties
Globularity: 0.0214583	Sterimol/B1: 2.49901	Sterimol/B2: 3.12535	Sterimol/B3: 3.95895
Sterimol/B4: 5.93521	Sterimol/L: 21.8915

Surface and Volume Properties
Accessible surface: 632.964	Positive charged surface: 407.1	Negative charged surface: 213.265	Volume: 337
Hydrophobic surface: 493.427	Hydrophilic surface: 139.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00411681
ASINEX-ZINC04951916