MMsINC Database Search


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MMsINC code: MMs02440344

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC1c2c(CC\C(=N/O)\C1c1ccccc1)cccc2

InChI:

InChI=1/C17H17NO2/c19-17-14-9-5-4-6-12(14)10-11-15(18-20)16(17)13-7-2-1-3-8-13/h1-9,16-17,19-20H,10-11H2/b18-15+/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.121 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.07219	SlogP: 3.37567	Reactive groups: 0

Topological Properties
Globularity: 0.389035	Sterimol/B1: 2.33826	Sterimol/B2: 4.03616	Sterimol/B3: 4.26773
Sterimol/B4: 7.91262	Sterimol/L: 12.3245

Surface and Volume Properties
Accessible surface: 459.391	Positive charged surface: 285.677	Negative charged surface: 173.715	Volume: 260.75
Hydrophobic surface: 350.862	Hydrophilic surface: 108.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.