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MMsINC code: MMs00620596

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(C)c1cc(ccc1)CN1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-8-4-5-15(13-18)14-21-11-9-16(10-12-21)19(22)20-17-6-2-3-7-17/h4-5,8,13,16-17H,2-3,6-7,9-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3524 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -2.74406	SlogP: 3.2324	Reactive groups: 0

Topological Properties
Globularity: 0.0685254	Sterimol/B1: 2.38432	Sterimol/B2: 2.40856	Sterimol/B3: 5.55392
Sterimol/B4: 6.86787	Sterimol/L: 18.2797

Surface and Volume Properties
Accessible surface: 614.51	Positive charged surface: 476.865	Negative charged surface: 137.645	Volume: 332.375
Hydrophobic surface: 567.889	Hydrophilic surface: 46.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00620597
CHEMBRIDGE-ZINC00455471