MMsINC Database Search


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MMsINC code: MMs02612598

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C)c1ccc(cc1)C(Oc1nc(OC)cc(OC)n1)Cc1ncncc1

InChI:

InChI=1/C19H20N4O4/c1-24-15-6-4-13(5-7-15)16(10-14-8-9-20-12-21-14)27-19-22-17(25-2)11-18(23-19)26-3/h4-9,11-12,16H,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7218 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.36657	SlogP: 2.75067	Reactive groups: 0

Topological Properties
Globularity: 0.117798	Sterimol/B1: 3.57318	Sterimol/B2: 4.05833	Sterimol/B3: 6.24048
Sterimol/B4: 6.27221	Sterimol/L: 15.6525

Surface and Volume Properties
Accessible surface: 603.909	Positive charged surface: 459.534	Negative charged surface: 144.375	Volume: 341
Hydrophobic surface: 511.313	Hydrophilic surface: 92.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.