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MMsINC code: MMs00106262

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C(C(NC(C)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H19NO/c1-11(2)17-12(3)16(18)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,17H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5131 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.31624	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.0731707	Sterimol/B1: 3.62576	Sterimol/B2: 3.86655	Sterimol/B3: 3.98116
Sterimol/B4: 4.58221	Sterimol/L: 15.8782

Surface and Volume Properties
Accessible surface: 491.341	Positive charged surface: 286.437	Negative charged surface: 195.216	Volume: 258.75
Hydrophobic surface: 387.955	Hydrophilic surface: 103.386

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

MMs00106263
ASINEX-ZINC00276778