MMsINC Database Search


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MMsINC code: MMs00968786

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H23N3O3/c1-25-17-8-7-14(13-18(17)26-2)11-12-21-20(24)10-9-19-22-15-5-3-4-6-16(15)23-19/h3-8,13H,9-12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9819 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.65605	SlogP: 2.87154	Reactive groups: 0

Topological Properties
Globularity: 0.023955	Sterimol/B1: 2.20075	Sterimol/B2: 3.23379	Sterimol/B3: 3.7572
Sterimol/B4: 7.23522	Sterimol/L: 22.4622

Surface and Volume Properties
Accessible surface: 680.198	Positive charged surface: 495.275	Negative charged surface: 184.923	Volume: 345.625
Hydrophobic surface: 569.752	Hydrophilic surface: 110.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.