MMsINC Database Search


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MMsINC code: MMs01028102

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)CN1N=C(n2c(ccc2)C1=O)C

InChI:

InChI=1/C19H22N4O3/c1-13(2)26-16-8-6-15(7-9-16)11-20-18(24)12-23-19(25)17-5-4-10-22(17)14(3)21-23/h4-10,13H,11-12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.025 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.31064	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0286804	Sterimol/B1: 2.33459	Sterimol/B2: 3.42063	Sterimol/B3: 3.68424
Sterimol/B4: 7.24605	Sterimol/L: 20.3402

Surface and Volume Properties
Accessible surface: 657.476	Positive charged surface: 408.001	Negative charged surface: 249.475	Volume: 344.375
Hydrophobic surface: 478.412	Hydrophilic surface: 179.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.