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MMsINC code: MMs00838298

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)CN(CCc1ncccc1)C

InChI:

InChI=1/C16H20N2O/c1-18(12-10-15-5-3-4-11-17-15)13-14-6-8-16(19-2)9-7-14/h3-9,11H,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3955 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.03086	SlogP: 3.03107	Reactive groups: 0

Topological Properties
Globularity: 0.0441083	Sterimol/B1: 2.39362	Sterimol/B2: 2.41938	Sterimol/B3: 4.22194
Sterimol/B4: 5.51885	Sterimol/L: 18.3644

Surface and Volume Properties
Accessible surface: 526.659	Positive charged surface: 392.067	Negative charged surface: 134.591	Volume: 274.875
Hydrophobic surface: 503.267	Hydrophilic surface: 23.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00838299
CHEMDIV-ZINC00200543