MMsINC Database Search


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MMsINC code: MMs01777499

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O3/c1-24-16-12-15(13-17(25-2)19(16)26-3)14-21-23-10-8-22(9-11-23)18-6-4-5-7-20-18/h4-7,12-14H,8-11H2,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.047 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -2.33348	SlogP: 2.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0583374	Sterimol/B1: 2.2553	Sterimol/B2: 3.61269	Sterimol/B3: 4.12853
Sterimol/B4: 9.49487	Sterimol/L: 18.9236

Surface and Volume Properties
Accessible surface: 659.656	Positive charged surface: 553.257	Negative charged surface: 106.399	Volume: 350.75
Hydrophobic surface: 596.414	Hydrophilic surface: 63.242

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.