MMsINC Database Search


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MMsINC code: MMs03151969

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CCCOc1ccc(cc1)CC)c1c(cccc1OC)\C=N\NC(=O)N

InChI:

InChI=1/C20H25N3O4/c1-3-15-8-10-17(11-9-15)26-12-5-13-27-19-16(14-22-23-20(21)24)6-4-7-18(19)25-2/h4,6-11,14H,3,5,12-13H2,1-2H3,(H3,21,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0286 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.85385	SlogP: 3.10767	Reactive groups: 0

Topological Properties
Globularity: 0.0498983	Sterimol/B1: 2.45016	Sterimol/B2: 5.40573	Sterimol/B3: 6.27534
Sterimol/B4: 8.39846	Sterimol/L: 18.5957

Surface and Volume Properties
Accessible surface: 708.375	Positive charged surface: 486.319	Negative charged surface: 222.056	Volume: 366.875
Hydrophobic surface: 510.197	Hydrophilic surface: 198.178

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.