MMsINC Database Search


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MMsINC code: MMs00255244

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)CCN1CCCCC1

InChI:

InChI=1/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9117 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.31833	SlogP: 3.9242	Reactive groups: 0

Topological Properties
Globularity: 0.0202698	Sterimol/B1: 2.7748	Sterimol/B2: 3.17464	Sterimol/B3: 3.30591
Sterimol/B4: 6.84448	Sterimol/L: 19.5983

Surface and Volume Properties
Accessible surface: 603.078	Positive charged surface: 451.107	Negative charged surface: 151.971	Volume: 311.25
Hydrophobic surface: 540.211	Hydrophilic surface: 62.867

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

MMs00255245
ASINEX-ZINC01530940