MMsINC Database Search


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MMsINC code: MMs02394777

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(CC)c1ccccc1\C=N/NC(=O)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C19H22N4O3/c1-3-25-17-11-7-5-9-15(17)13-20-22-19(24)23-21-14-16-10-6-8-12-18(16)26-4-2/h5-14H,3-4H2,1-2H3,(H2,22,23,24)/b20-13-,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.22 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.37379	SlogP: 3.1512	Reactive groups: 0

Topological Properties
Globularity: 0.253601	Sterimol/B1: 2.29683	Sterimol/B2: 4.61596	Sterimol/B3: 5.05559
Sterimol/B4: 8.44833	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 587.117	Positive charged surface: 385.097	Negative charged surface: 202.021	Volume: 347.25
Hydrophobic surface: 453.088	Hydrophilic surface: 134.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.