MMsINC Database Search


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MMsINC code: MMs01459892

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)C)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-14(2)21-17(24)13-23-18(25)20(22-19(23)26,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8816 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.39728	SlogP: 2.3181	Reactive groups: 0

Topological Properties
Globularity: 0.136201	Sterimol/B1: 3.36592	Sterimol/B2: 4.75298	Sterimol/B3: 5.18653
Sterimol/B4: 6.23244	Sterimol/L: 16.0217

Surface and Volume Properties
Accessible surface: 611.847	Positive charged surface: 357.801	Negative charged surface: 254.046	Volume: 341.25
Hydrophobic surface: 460.974	Hydrophilic surface: 150.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.