MMsINC Database Search


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MMsINC code: MMs00804444

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C1=NNC(=O)N1C1CCCCC1

InChI:

InChI=1/C17H23N3O4/c1-22-13-9-11(10-14(23-2)15(13)24-3)16-18-19-17(21)20(16)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.481 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.63136	SlogP: 2.7319	Reactive groups: 0

Topological Properties
Globularity: 0.108484	Sterimol/B1: 3.16917	Sterimol/B2: 3.48631	Sterimol/B3: 4.33526
Sterimol/B4: 8.01025	Sterimol/L: 13.8379

Surface and Volume Properties
Accessible surface: 559.086	Positive charged surface: 437.617	Negative charged surface: 121.469	Volume: 314.875
Hydrophobic surface: 439.411	Hydrophilic surface: 119.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.