MMsINC Database Search


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MMsINC code: MMs01893286

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

o1c2CCCCc2c2c1ccc(O)c2\C=N\C(C)C

InChI:

InChI=1/C16H19NO2/c1-10(2)17-9-12-13(18)7-8-15-16(12)11-5-3-4-6-14(11)19-15/h7-10,18H,3-6H2,1-2H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3522 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.31237	SlogP: 3.84444	Reactive groups: 0

Topological Properties
Globularity: 0.0694558	Sterimol/B1: 2.37376	Sterimol/B2: 3.62793	Sterimol/B3: 4.87463
Sterimol/B4: 7.19681	Sterimol/L: 13.0128

Surface and Volume Properties
Accessible surface: 499.576	Positive charged surface: 361.189	Negative charged surface: 132.852	Volume: 263
Hydrophobic surface: 403.904	Hydrophilic surface: 95.672

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: no related molecules available.