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MMsINC code: MMs00077259

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2O/c1-13(2)16-8-10-17(11-9-16)15(18)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7508 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.18764	SlogP: 1.78167	Reactive groups: 0

Topological Properties
Globularity: 0.0758558	Sterimol/B1: 2.32088	Sterimol/B2: 3.70007	Sterimol/B3: 3.94265
Sterimol/B4: 5.29489	Sterimol/L: 16.0711

Surface and Volume Properties
Accessible surface: 501.344	Positive charged surface: 357.414	Negative charged surface: 143.93	Volume: 262.875
Hydrophobic surface: 435.172	Hydrophilic surface: 66.172

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00077260
ASINEX-ZINC00115756