MMsINC Database Search


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MMsINC code: MMs00179728

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O3/c1-13-8-19-20(9-14(13)2)23(12-21-19)10-17(25)11-26-18-6-4-16(5-7-18)22-15(3)24/h4-9,12,17,25H,10-11H2,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.246 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.49806	SlogP: 3.31784	Reactive groups: 0

Topological Properties
Globularity: 0.0343961	Sterimol/B1: 3.25278	Sterimol/B2: 3.3936	Sterimol/B3: 4.18913
Sterimol/B4: 6.98669	Sterimol/L: 21.0946

Surface and Volume Properties
Accessible surface: 646.561	Positive charged surface: 413.16	Negative charged surface: 233.401	Volume: 343.75
Hydrophobic surface: 522.758	Hydrophilic surface: 123.803

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.