MMsINC Database Search


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MMsINC code: MMs03276621

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)CCCCCC

InChI:

InChI=1/C17H27NO/c1-3-5-7-8-10-17(19)18-16-13-11-15(12-14-16)9-6-4-2/h11-14H,3-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1953 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -5.87656	SlogP: 4.93807	Reactive groups: 0

Topological Properties
Globularity: 0.0214426	Sterimol/B1: 2.39584	Sterimol/B2: 3.07812	Sterimol/B3: 3.47838
Sterimol/B4: 5.59973	Sterimol/L: 21.7424

Surface and Volume Properties
Accessible surface: 600.976	Positive charged surface: 443.193	Negative charged surface: 157.783	Volume: 297.125
Hydrophobic surface: 510.239	Hydrophilic surface: 90.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.