MMsINC Database Search


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MMsINC code: MMs03038117

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O=Cc1c2c([nH]c1-c1cc(C)c(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C19H19NO/c1-11-7-14(4)18-16(8-11)17(10-21)19(20-18)15-6-5-12(2)13(3)9-15/h5-10,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.466 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -5.6583	SlogP: 4.88108	Reactive groups: 1

Topological Properties
Globularity: 0.0375808	Sterimol/B1: 2.64821	Sterimol/B2: 3.75226	Sterimol/B3: 4.35278
Sterimol/B4: 5.42258	Sterimol/L: 15.8927

Surface and Volume Properties
Accessible surface: 535.751	Positive charged surface: 322	Negative charged surface: 207.854	Volume: 289.5
Hydrophobic surface: 475.086	Hydrophilic surface: 60.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.