MMsINC Database Search


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MMsINC code: MMs00636108

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CC)(C)C

InChI:

InChI=1/C19H21NO2/c1-4-19(2,3)20-18(21)17-13-9-5-7-11-15(13)22-16-12-8-6-10-14(16)17/h5-12,17H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9117 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.96729	SlogP: 4.229	Reactive groups: 0

Topological Properties
Globularity: 0.125439	Sterimol/B1: 3.29997	Sterimol/B2: 3.7695	Sterimol/B3: 5.1236
Sterimol/B4: 6.8054	Sterimol/L: 14.1346

Surface and Volume Properties
Accessible surface: 537.953	Positive charged surface: 325.426	Negative charged surface: 212.527	Volume: 299.625
Hydrophobic surface: 472.56	Hydrophilic surface: 65.393

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.