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MMsINC code: MMs00311243

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4325 kcal/mol

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

Topological Properties
Globularity: 0.0293179	Sterimol/B1: 3.19887	Sterimol/B2: 3.28255	Sterimol/B3: 3.57997
Sterimol/B4: 5.02478	Sterimol/L: 17.934

Surface and Volume Properties
Accessible surface: 567.069	Positive charged surface: 411.931	Negative charged surface: 155.138	Volume: 296.5
Hydrophobic surface: 486.09	Hydrophilic surface: 80.979

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

MMs00311244
ASINEX-ZINC04152807