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MMsINC code: MMs00259136

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C)c1cc(ccc1)CNCCc1ccccc1

InChI:

InChI=1/C16H19NO/c1-18-16-9-5-8-15(12-16)13-17-11-10-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2114 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.00513	SlogP: 3.29387	Reactive groups: 0

Topological Properties
Globularity: 0.0290951	Sterimol/B1: 2.45539	Sterimol/B2: 2.75205	Sterimol/B3: 3.6095
Sterimol/B4: 5.77717	Sterimol/L: 17.4218

Surface and Volume Properties
Accessible surface: 527.489	Positive charged surface: 353.877	Negative charged surface: 173.612	Volume: 260.625
Hydrophobic surface: 495.879	Hydrophilic surface: 31.61

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

MMs00259137
ASINEX-ZINC01846082