MMsINC Database Search


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MMsINC code: MMs00751423

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O1CCN(CC1)CCCOc1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H27NO2/c1-3-15(2)16-5-7-17(8-6-16)20-12-4-9-18-10-13-19-14-11-18/h5-8,15H,3-4,9-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9874 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.84598	SlogP: 3.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0370755	Sterimol/B1: 2.48783	Sterimol/B2: 3.18017	Sterimol/B3: 4.83441
Sterimol/B4: 5.02074	Sterimol/L: 18.5647

Surface and Volume Properties
Accessible surface: 579.757	Positive charged surface: 453.352	Negative charged surface: 126.405	Volume: 301
Hydrophobic surface: 516.726	Hydrophilic surface: 63.031

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

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

MMs00751424
CHEMBRIDGE-ZINC03003487