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MMsINC code: MMs02366162

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(\C=C(/O)\c1c(cc(cc1C)C)C)c1cccnc1

InChI:

InChI=1/C17H17NO2/c1-11-7-12(2)17(13(3)8-11)16(20)9-15(19)14-5-4-6-18-10-14/h4-10,20H,1-3H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4608 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.80121	SlogP: 3.78866	Reactive groups: 1

Topological Properties
Globularity: 0.101763	Sterimol/B1: 2.98936	Sterimol/B2: 3.37523	Sterimol/B3: 4.51262
Sterimol/B4: 5.64491	Sterimol/L: 15.9096

Surface and Volume Properties
Accessible surface: 509.736	Positive charged surface: 319.569	Negative charged surface: 190.166	Volume: 273
Hydrophobic surface: 438.416	Hydrophilic surface: 71.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02366166 NCID-ZINC01758827	MMs02366165 NCID-ZINC01758827	MMs02366163 NCID-ZINC01758827
MMs02366164 NCID-ZINC01758827