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MMsINC code: MMs03039287

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

OC(CN1CCNCC1)c1ccc(cc1)CCc1ccccc1

InChI:

InChI=1/C20H26N2O/c23-20(16-22-14-12-21-13-15-22)19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-11,20-21,23H,6-7,12-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6444 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.46087	SlogP: 2.50584	Reactive groups: 0

Topological Properties
Globularity: 0.0244908	Sterimol/B1: 3.04387	Sterimol/B2: 3.59362	Sterimol/B3: 3.72703
Sterimol/B4: 4.08014	Sterimol/L: 20.4218

Surface and Volume Properties
Accessible surface: 616.582	Positive charged surface: 428.43	Negative charged surface: 188.152	Volume: 331.5
Hydrophobic surface: 545.769	Hydrophilic surface: 70.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03039288
PUBCHEM-ZINC03677217