MMsINC Database Search


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MMsINC code: MMs02351834

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(CCCCc1cc(N)ccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c17-15-9-6-8-14(13-15)7-4-5-12-18-16-10-2-1-3-11-16/h1-3,6,8-11,13H,4-5,7,12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1423 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.7025	SlogP: 3.67047	Reactive groups: 0

Topological Properties
Globularity: 0.0603073	Sterimol/B1: 3.00266	Sterimol/B2: 3.77037	Sterimol/B3: 3.87595
Sterimol/B4: 4.87041	Sterimol/L: 16.9143

Surface and Volume Properties
Accessible surface: 531.965	Positive charged surface: 338.962	Negative charged surface: 193.002	Volume: 260.25
Hydrophobic surface: 463.813	Hydrophilic surface: 68.152

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.