MMsINC Database Search


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MMsINC code: MMs00854253

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

Oc1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H19NO2/c1-11-5-7-17(12(2)9-11)20-13(3)19(14(4)21)16-10-15(22)6-8-18(16)20/h5-10,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6091 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.29075	SlogP: 4.46396	Reactive groups: 0

Topological Properties
Globularity: 0.143259	Sterimol/B1: 3.70911	Sterimol/B2: 4.68796	Sterimol/B3: 5.34075
Sterimol/B4: 5.53406	Sterimol/L: 13.8834

Surface and Volume Properties
Accessible surface: 539.337	Positive charged surface: 315.428	Negative charged surface: 220.707	Volume: 298.25
Hydrophobic surface: 451.648	Hydrophilic surface: 87.689

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.