MMsINC Database Search


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MMsINC code: MMs02220635

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

o1c(nc(C(O)(C)c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-13-16(18(2,20)15-11-7-4-8-12-15)19-17(21-13)14-9-5-3-6-10-14/h3-12,20H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6319 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.21751	SlogP: 4.21732	Reactive groups: 0

Topological Properties
Globularity: 0.123706	Sterimol/B1: 2.43413	Sterimol/B2: 3.22215	Sterimol/B3: 5.68766
Sterimol/B4: 6.65516	Sterimol/L: 15.7242

Surface and Volume Properties
Accessible surface: 517.348	Positive charged surface: 296.478	Negative charged surface: 220.87	Volume: 282.875
Hydrophobic surface: 454.596	Hydrophilic surface: 62.752

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: no related molecules available.