MMsINC Database Search


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MMsINC code: MMs02719505

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC(O)Cn1cc(nc1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H21N3O3/c1-15(24)22-17-7-9-19(10-8-17)26-13-18(25)11-23-12-20(21-14-23)16-5-3-2-4-6-16/h2-10,12,14,18,25H,11,13H2,1H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1937 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.12992	SlogP: 3.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0290737	Sterimol/B1: 3.51396	Sterimol/B2: 3.77929	Sterimol/B3: 4.11419
Sterimol/B4: 4.68173	Sterimol/L: 22.7157

Surface and Volume Properties
Accessible surface: 653.956	Positive charged surface: 412.629	Negative charged surface: 241.327	Volume: 343.375
Hydrophobic surface: 539.264	Hydrophilic surface: 114.692

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.