MMsINC Database Search


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MMsINC code: MMs01517725

Type: Tautomer
Formula: C₁₉H₂₂N₄O₃

SMILES:

Oc1ccccc1N1CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C19H22N4O3/c20-19(26)14-5-7-15(8-6-14)21-18(25)13-22-9-11-23(12-10-22)16-3-1-2-4-17(16)24/h1-8,24H,9-13H2,(H2,20,26)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.846 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.24562	SlogP: 1.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0414464	Sterimol/B1: 2.37672	Sterimol/B2: 3.06925	Sterimol/B3: 4.09539
Sterimol/B4: 6.65107	Sterimol/L: 19.3112

Surface and Volume Properties
Accessible surface: 622.896	Positive charged surface: 424.487	Negative charged surface: 198.409	Volume: 338.375
Hydrophobic surface: 425.379	Hydrophilic surface: 197.517

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01517724
ENAMINE-ZINC03583104