MMsINC Database Search


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MMsINC code: MMs03431273

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CCC(n1cc(nc1)C(=O)N)C(O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6028 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.33719	SlogP: 2.6217	Reactive groups: 0

Topological Properties
Globularity: 0.0572586	Sterimol/B1: 2.56495	Sterimol/B2: 3.62657	Sterimol/B3: 4.38043
Sterimol/B4: 8.39007	Sterimol/L: 16.7561

Surface and Volume Properties
Accessible surface: 611.919	Positive charged surface: 373.641	Negative charged surface: 226.66	Volume: 328.5
Hydrophobic surface: 416.404	Hydrophilic surface: 195.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.