MMsINC Database Search


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MMsINC code: MMs01671697

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N(C)C

InChI:

InChI=1/C19H22N2O3/c1-21(2)18(22)17(13-15-9-5-3-6-10-15)20-19(23)24-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6726 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.50378	SlogP: 2.87867	Reactive groups: 0

Topological Properties
Globularity: 0.0674157	Sterimol/B1: 2.12206	Sterimol/B2: 3.35271	Sterimol/B3: 3.6558
Sterimol/B4: 10.7882	Sterimol/L: 16.0583

Surface and Volume Properties
Accessible surface: 617.174	Positive charged surface: 395.169	Negative charged surface: 222.005	Volume: 326.875
Hydrophobic surface: 543.489	Hydrophilic surface: 73.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.