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MMsINC code: MMs00311245

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C)CCN1CC(CC(C1)C)C

InChI:

InChI=1/C17H26N2O/c1-13-4-6-16(7-5-13)18-17(20)8-9-19-11-14(2)10-15(3)12-19/h4-7,14-15H,8-12H2,1-3H3,(H,18,20)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5019 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -2.99839	SlogP: 3.30152	Reactive groups: 0

Topological Properties
Globularity: 0.0361999	Sterimol/B1: 2.86966	Sterimol/B2: 3.67144	Sterimol/B3: 3.69646
Sterimol/B4: 5.0576	Sterimol/L: 17.452

Surface and Volume Properties
Accessible surface: 566.743	Positive charged surface: 408.293	Negative charged surface: 158.45	Volume: 296.25
Hydrophobic surface: 483.934	Hydrophilic surface: 82.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00311246
ASINEX-ZINC04152809