MMsINC Database Search


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MMsINC code: MMs00417214

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nnc(NCCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C22H25N3O4/c1-26-18-8-5-15(13-20(18)28-3)11-12-23-22-10-7-17(24-25-22)16-6-9-19(27-2)21(14-16)29-4/h5-10,13-14H,11-12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.999 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.65335	SlogP: 3.83257	Reactive groups: 0

Topological Properties
Globularity: 0.0542729	Sterimol/B1: 2.31788	Sterimol/B2: 2.88764	Sterimol/B3: 6.67346
Sterimol/B4: 7.23063	Sterimol/L: 21.6337

Surface and Volume Properties
Accessible surface: 726.233	Positive charged surface: 538.807	Negative charged surface: 181.179	Volume: 386.625
Hydrophobic surface: 611.951	Hydrophilic surface: 114.282

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.