MMsINC Database Search


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MMsINC code: MMs01179163

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1C(CCC1=O)C(=O)N(C(C)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C19H20N2O3/c1-14(16-7-3-2-4-8-16)21(13-15-6-5-11-20-12-15)19(23)17-9-10-18(22)24-17/h2-8,11-12,14,17H,9-10,13H2,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5157 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -2.90269	SlogP: 3.2389	Reactive groups: 0

Topological Properties
Globularity: 0.326214	Sterimol/B1: 2.12267	Sterimol/B2: 4.77807	Sterimol/B3: 5.33475
Sterimol/B4: 7.15881	Sterimol/L: 13.5607

Surface and Volume Properties
Accessible surface: 527.456	Positive charged surface: 321.264	Negative charged surface: 206.192	Volume: 312.25
Hydrophobic surface: 396.728	Hydrophilic surface: 130.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.