MMsINC Database Search


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MMsINC code: MMs01600007

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)c1ncc(nc1)C)CC(=O)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.741 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.63065	SlogP: 2.80932	Reactive groups: 0

Topological Properties
Globularity: 0.0148982	Sterimol/B1: 3.09342	Sterimol/B2: 3.31978	Sterimol/B3: 3.44942
Sterimol/B4: 4.72047	Sterimol/L: 22.0083

Surface and Volume Properties
Accessible surface: 646.257	Positive charged surface: 421.823	Negative charged surface: 224.434	Volume: 339.75
Hydrophobic surface: 460.74	Hydrophilic surface: 185.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.