MMsINC Database Search


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MMsINC code: MMs03542078

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

[O-][N+]1(CCCCC1)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C17H25NO/c19-18(14-8-3-9-15-18)17(12-6-2-7-13-17)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4161 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -3.81491	SlogP: 4.656	Reactive groups: 0

Topological Properties
Globularity: 0.366104	Sterimol/B1: 2.53709	Sterimol/B2: 3.62361	Sterimol/B3: 3.62605
Sterimol/B4: 7.85252	Sterimol/L: 11.9996

Surface and Volume Properties
Accessible surface: 460.398	Positive charged surface: 332.951	Negative charged surface: 127.447	Volume: 272
Hydrophobic surface: 444.604	Hydrophilic surface: 15.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.