MMsINC Database Search


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MMsINC code: MMs00624527

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C19H22N2O2/c1-14(2)18(22)21-17-10-6-9-16(13-17)19(23)20-12-11-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7152 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.97337	SlogP: 3.25357	Reactive groups: 0

Topological Properties
Globularity: 0.0300524	Sterimol/B1: 3.39763	Sterimol/B2: 3.88621	Sterimol/B3: 4.25274
Sterimol/B4: 6.20673	Sterimol/L: 19.5558

Surface and Volume Properties
Accessible surface: 609.217	Positive charged surface: 378.751	Negative charged surface: 230.466	Volume: 320
Hydrophobic surface: 495.829	Hydrophilic surface: 113.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.