MMsINC Database Search


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MMsINC code: MMs03727794

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=N)c1nc(OC)nc(N(C)C)c1

InChI:

InChI=1/C17H22N4O4/c1-21(2)14-9-11(19-17(20-14)25-6)15(18)10-7-12(22-3)16(24-5)13(8-10)23-4/h7-9,18H,1-6H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.539 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.75616	SlogP: 1.99317	Reactive groups: 0

Topological Properties
Globularity: 0.0698741	Sterimol/B1: 3.62054	Sterimol/B2: 3.667	Sterimol/B3: 3.74647
Sterimol/B4: 7.28675	Sterimol/L: 16.5518

Surface and Volume Properties
Accessible surface: 603.666	Positive charged surface: 520.406	Negative charged surface: 83.2604	Volume: 332.875
Hydrophobic surface: 488.096	Hydrophilic surface: 115.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.