MMsINC Database Search


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MMsINC code: MMs01419744

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H23N3O4/c1-13-5-10-17(14(2)11-13)21-20(26)22-18(24)12-27-19(25)15-6-8-16(9-7-15)23(3)4/h5-11H,12H2,1-4H3,(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.309 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.55337	SlogP: 2.87454	Reactive groups: 0

Topological Properties
Globularity: 0.00967167	Sterimol/B1: 2.20992	Sterimol/B2: 2.99909	Sterimol/B3: 3.0074
Sterimol/B4: 7.07216	Sterimol/L: 22.4478

Surface and Volume Properties
Accessible surface: 685.769	Positive charged surface: 461.277	Negative charged surface: 224.492	Volume: 357.875
Hydrophobic surface: 555.477	Hydrophilic surface: 130.292

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.