MMsINC Database Search


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MMsINC code: MMs02659336

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H23NO2/c1-14-7-5-6-8-17(14)20-18(21)22-13-15-9-11-16(12-10-15)19(2,3)4/h5-12H,13H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8212 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.61174	SlogP: 5.30762	Reactive groups: 0

Topological Properties
Globularity: 0.0436029	Sterimol/B1: 2.10062	Sterimol/B2: 3.59651	Sterimol/B3: 3.99593
Sterimol/B4: 6.58754	Sterimol/L: 18.5951

Surface and Volume Properties
Accessible surface: 588.217	Positive charged surface: 368.814	Negative charged surface: 219.403	Volume: 310.625
Hydrophobic surface: 480.917	Hydrophilic surface: 107.3

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.