MMsINC Database Search


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MMsINC code: MMs02676641

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1C(C(NC1=O)CC(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-14(2)13-17-19(22-18(21)20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8968 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.08399	SlogP: 4.3962	Reactive groups: 0

Topological Properties
Globularity: 0.365245	Sterimol/B1: 3.87314	Sterimol/B2: 4.05562	Sterimol/B3: 6.5586
Sterimol/B4: 6.77677	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 529.048	Positive charged surface: 309.945	Negative charged surface: 219.103	Volume: 299.25
Hydrophobic surface: 412.272	Hydrophilic surface: 116.776

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