MMsINC Database Search


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MMsINC code: MMs01454911

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC(=O)NCCC(C)C

InChI:

InChI=1/C19H25N3O4/c1-13(2)9-10-20-19(25)22-17(23)12-26-18(24)8-7-14-11-21-16-6-4-3-5-15(14)16/h3-6,11,13,21H,7-10,12H2,1-2H3,(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9209 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.96042	SlogP: 2.51557	Reactive groups: 1

Topological Properties
Globularity: 0.0257551	Sterimol/B1: 2.09485	Sterimol/B2: 4.1786	Sterimol/B3: 5.15434
Sterimol/B4: 5.17027	Sterimol/L: 23.34

Surface and Volume Properties
Accessible surface: 689.892	Positive charged surface: 457.873	Negative charged surface: 226.878	Volume: 351.875
Hydrophobic surface: 454.571	Hydrophilic surface: 235.321

Pharmacophoric Properties
Hydrogen bond donors: 3	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.