MMsINC Database Search


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MMsINC code: MMs00750218

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CCCCNCCCOC)c1ccccc1CC=C

InChI:

InChI=1/C17H27NO2/c1-3-9-16-10-4-5-11-17(16)20-15-7-6-12-18-13-8-14-19-2/h3-5,10-11,18H,1,6-9,12-15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2327 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.10831	SlogP: 3.20017	Reactive groups: 0

Topological Properties
Globularity: 0.0178262	Sterimol/B1: 2.94684	Sterimol/B2: 3.0154	Sterimol/B3: 5.03462
Sterimol/B4: 5.49852	Sterimol/L: 20.5524

Surface and Volume Properties
Accessible surface: 625.332	Positive charged surface: 484.532	Negative charged surface: 140.8	Volume: 311.875
Hydrophobic surface: 549.235	Hydrophilic surface: 76.097

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

MMs00750219
CHEMBRIDGE-ZINC03001787