MMsINC Database Search


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MMsINC code: MMs00840150

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O1CCc2c(cccc2)C1CNCc1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3812 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.21979	SlogP: 3.45207	Reactive groups: 0

Topological Properties
Globularity: 0.053073	Sterimol/B1: 3.07589	Sterimol/B2: 3.68801	Sterimol/B3: 4.46685
Sterimol/B4: 5.1558	Sterimol/L: 16.1634

Surface and Volume Properties
Accessible surface: 515.648	Positive charged surface: 339.677	Negative charged surface: 175.971	Volume: 269.375
Hydrophobic surface: 493.263	Hydrophilic surface: 22.385

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

MMs00840151
CHEMDIV-ZINC00209535