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MMsINC code: MMs00817364

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(C(C)C)c1ccccc1OCCN(CC=C)CC=C

InChI:

InChI=1/C17H25NO2/c1-5-11-18(12-6-2)13-14-19-16-9-7-8-10-17(16)20-15(3)4/h5-10,15H,1-2,11-14H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7413 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.03041	SlogP: 3.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0755946	Sterimol/B1: 2.02884	Sterimol/B2: 2.39987	Sterimol/B3: 4.44332
Sterimol/B4: 8.76185	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 576.168	Positive charged surface: 395.52	Negative charged surface: 180.648	Volume: 304.375
Hydrophobic surface: 438.407	Hydrophilic surface: 137.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00817365
CHEMBRIDGE-ZINC04978678