MMsINC Database Search


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MMsINC code: MMs00266395

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2cccnc2)cc1)CCCC

InChI:

InChI=1/C19H21N3O4/c1-2-3-11-26-19(25)15-6-8-16(9-7-15)22-18(24)17(23)21-13-14-5-4-10-20-12-14/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0506 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.69523	SlogP: 2.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0230843	Sterimol/B1: 3.24984	Sterimol/B2: 3.96	Sterimol/B3: 4.28597
Sterimol/B4: 4.32729	Sterimol/L: 23.4712

Surface and Volume Properties
Accessible surface: 678.278	Positive charged surface: 459.786	Negative charged surface: 218.492	Volume: 344
Hydrophobic surface: 497.162	Hydrophilic surface: 181.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.