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MMsINC code: MMs03299373

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(cc(CN2CCN(CC2)c2ccccc2)c1O)C=O

InChI:

InChI=1/C19H22N2O3/c1-24-18-12-15(14-22)11-16(19(18)23)13-20-7-9-21(10-8-20)17-5-3-2-4-6-17/h2-6,11-12,14,23H,7-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.647 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.82146	SlogP: 2.8019	Reactive groups: 1

Topological Properties
Globularity: 0.13459	Sterimol/B1: 2.18154	Sterimol/B2: 2.70014	Sterimol/B3: 6.46688
Sterimol/B4: 6.53644	Sterimol/L: 16.5778

Surface and Volume Properties
Accessible surface: 582.057	Positive charged surface: 421.126	Negative charged surface: 160.931	Volume: 319.25
Hydrophobic surface: 458.059	Hydrophilic surface: 123.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03299374
PUBCHEM-ZINC05529663