MMsINC Database Search


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MMsINC code: MMs02887278

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCOC12CCN(CC2)c1ncnc2c1n(c1c2cc(OC)cc1)C

InChI:

InChI=1/C19H22N4O3/c1-22-15-4-3-13(24-2)11-14(15)16-17(22)18(21-12-20-16)23-7-5-19(6-8-23)25-9-10-26-19/h3-4,11-12H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9287 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.61864	SlogP: 2.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0394747	Sterimol/B1: 2.25673	Sterimol/B2: 3.49834	Sterimol/B3: 3.73306
Sterimol/B4: 7.69347	Sterimol/L: 18.9936

Surface and Volume Properties
Accessible surface: 589.346	Positive charged surface: 470.771	Negative charged surface: 113.001	Volume: 335.625
Hydrophobic surface: 493.368	Hydrophilic surface: 95.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.