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MMsINC code: MMs00881826

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CCCCC1)C

InChI:

InChI=1/C20H27N3O2/c1-21-12-9-17-16-7-3-4-8-18(16)23(19(17)20(21)25)14-15(24)13-22-10-5-2-6-11-22/h3-4,7-8,15,24H,2,5-6,9-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0669 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.39522	SlogP: 2.38257	Reactive groups: 0

Topological Properties
Globularity: 0.0800705	Sterimol/B1: 1.969	Sterimol/B2: 3.25371	Sterimol/B3: 4.10731
Sterimol/B4: 10.7378	Sterimol/L: 15.0556

Surface and Volume Properties
Accessible surface: 602.203	Positive charged surface: 468.646	Negative charged surface: 128.665	Volume: 344.75
Hydrophobic surface: 549.698	Hydrophilic surface: 52.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00881827
CHEMDIV-ZINC02497777