MMsINC Database Search


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MMsINC code: MMs00144838

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CN1C(=O)CNC1=O

InChI:

InChI=1/C19H21N3O4/c1-11-5-6-15-14(7-11)13-3-2-4-16(24)18(13)21(15)9-12(23)10-22-17(25)8-20-19(22)26/h5-7,12,23H,2-4,8-10H2,1H3,(H,20,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8621 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.00951	SlogP: 1.64779	Reactive groups: 0

Topological Properties
Globularity: 0.0888874	Sterimol/B1: 2.45846	Sterimol/B2: 3.17065	Sterimol/B3: 4.35995
Sterimol/B4: 9.7337	Sterimol/L: 15.1728

Surface and Volume Properties
Accessible surface: 587.442	Positive charged surface: 388.382	Negative charged surface: 193.431	Volume: 327.25
Hydrophobic surface: 416.218	Hydrophilic surface: 171.224

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.