MMsINC Database Search


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MMsINC code: MMs00049302

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

o1c2c(nc1CC(O)c1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C19H21NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11,16,21H,12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3089 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.46668	SlogP: 4.49687	Reactive groups: 0

Topological Properties
Globularity: 0.0323538	Sterimol/B1: 2.376	Sterimol/B2: 3.12209	Sterimol/B3: 4.78762
Sterimol/B4: 4.80548	Sterimol/L: 18.0077

Surface and Volume Properties
Accessible surface: 569.246	Positive charged surface: 351.712	Negative charged surface: 217.534	Volume: 304.25
Hydrophobic surface: 441.888	Hydrophilic surface: 127.358

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.