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MMsINC code: MMs01972845

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O(C)c1ccc(cc1)C(N1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H26N2O/c1-16-21(19-8-4-5-9-20(19)23-16)22(24-14-6-3-7-15-24)17-10-12-18(25-2)13-11-17/h4-5,8-13,22-23H,3,6-7,14-15H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1825 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.43205	SlogP: 5.15572	Reactive groups: 0

Topological Properties
Globularity: 0.449898	Sterimol/B1: 1.969	Sterimol/B2: 4.15736	Sterimol/B3: 7.79048
Sterimol/B4: 8.577	Sterimol/L: 13.5005

Surface and Volume Properties
Accessible surface: 586.34	Positive charged surface: 418.404	Negative charged surface: 166.734	Volume: 348.5
Hydrophobic surface: 548.284	Hydrophilic surface: 38.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01972846
IFLAB-ZINC00072164