MMsINC Database Search


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MMsINC code: MMs00739248

Type: Neutral
Formula: C₁₆H₂₇NO

SMILES:

O(CCCCNCCCC)c1ccccc1CC

InChI:

InChI=1/C16H27NO/c1-3-5-12-17-13-8-9-14-18-16-11-7-6-10-15(16)4-2/h6-7,10-11,17H,3-5,8-9,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6421 kcal/mol

Physical Properties
Molecular Weight: 249.398 g/mol	logS: -3.32563	SlogP: 3.79767	Reactive groups: 0

Topological Properties
Globularity: 0.0189056	Sterimol/B1: 2.75661	Sterimol/B2: 2.79129	Sterimol/B3: 4.7083
Sterimol/B4: 5.36175	Sterimol/L: 19.4622

Surface and Volume Properties
Accessible surface: 587.929	Positive charged surface: 441.89	Negative charged surface: 146.039	Volume: 288.375
Hydrophobic surface: 522.548	Hydrophilic surface: 65.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00739249
CHEMBRIDGE-ZINC02901773