MMsINC Database Search


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MMsINC code: MMs01578290

Type: Tautomer
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O3/c1-25-15-6-7-17(26-2)16(13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.385 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -2.50933	SlogP: 1.8595	Reactive groups: 0

Topological Properties
Globularity: 0.057904	Sterimol/B1: 2.50103	Sterimol/B2: 3.108	Sterimol/B3: 4.58101
Sterimol/B4: 9.06813	Sterimol/L: 18.0961

Surface and Volume Properties
Accessible surface: 642.576	Positive charged surface: 519.357	Negative charged surface: 123.218	Volume: 345.875
Hydrophobic surface: 571.056	Hydrophilic surface: 71.52

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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Parent related molecule:

MMs01578289
ENAMINE-ZINC05043356