MMsINC Database Search


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MMsINC code: MMs01678264

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

o1nc(cc1-c1ccccc1)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8883 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.9832	SlogP: 3.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0717396	Sterimol/B1: 2.39774	Sterimol/B2: 3.8002	Sterimol/B3: 4.21645
Sterimol/B4: 6.93098	Sterimol/L: 17.6416

Surface and Volume Properties
Accessible surface: 584.838	Positive charged surface: 364.88	Negative charged surface: 219.958	Volume: 324.125
Hydrophobic surface: 458.983	Hydrophilic surface: 125.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.