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MMsINC code: MMs02353342

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1ccccc1N

InChI:

InChI=1/C20H27N3O2/c21-19-8-4-5-9-20(19)25-16-18(24)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18,24H,10-16,21H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.878 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.66612	SlogP: 2.0927	Reactive groups: 0

Topological Properties
Globularity: 0.0383913	Sterimol/B1: 3.08218	Sterimol/B2: 3.5709	Sterimol/B3: 3.78773
Sterimol/B4: 5.39123	Sterimol/L: 20.6046

Surface and Volume Properties
Accessible surface: 650.609	Positive charged surface: 468.793	Negative charged surface: 181.816	Volume: 350.625
Hydrophobic surface: 543.268	Hydrophilic surface: 107.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02353343
NCID-ZINC01730392