MMsINC Database Search


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MMsINC code: MMs03007367

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

Oc1ccccc1\C=N\c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H17NO/c1-11-8-12(2)16(13(3)9-11)17-10-14-6-4-5-7-15(14)18/h4-10,18H,1-3H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1851 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.74253	SlogP: 4.06806	Reactive groups: 0

Topological Properties
Globularity: 0.0954581	Sterimol/B1: 3.67125	Sterimol/B2: 4.06782	Sterimol/B3: 4.72164
Sterimol/B4: 4.78625	Sterimol/L: 15.1348

Surface and Volume Properties
Accessible surface: 490.331	Positive charged surface: 297.444	Negative charged surface: 192.886	Volume: 254.125
Hydrophobic surface: 456.156	Hydrophilic surface: 34.175

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.