MMsINC Database Search


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MMsINC code: MMs01675362

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C1N(CC(=O)c2[nH]c(C)c(C(=O)C)c2C)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C21H23N3O4/c1-12-18(14(3)25)13(2)22-19(12)17(26)11-24-20(27)16(23-21(24)28)10-9-15-7-5-4-6-8-15/h4-8,16,22H,9-11H2,1-3H3,(H,23,28)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7768 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -3.54715	SlogP: 2.57001	Reactive groups: 0

Topological Properties
Globularity: 0.0481582	Sterimol/B1: 2.67177	Sterimol/B2: 3.75813	Sterimol/B3: 4.22832
Sterimol/B4: 6.72156	Sterimol/L: 18.4608

Surface and Volume Properties
Accessible surface: 668.734	Positive charged surface: 388.835	Negative charged surface: 279.898	Volume: 364.125
Hydrophobic surface: 485.182	Hydrophilic surface: 183.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.