MMsINC Database Search


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MMsINC code: MMs01780601

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C22H27N3O4/c1-14(2)13-25-17-9-7-6-8-16(17)24-20(25)12-23-22(26)15-10-18(27-3)21(29-5)19(11-15)28-4/h6-11,14H,12-13H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5792 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.32633	SlogP: 4.1809	Reactive groups: 0

Topological Properties
Globularity: 0.163312	Sterimol/B1: 2.1207	Sterimol/B2: 5.11903	Sterimol/B3: 5.17094
Sterimol/B4: 8.58557	Sterimol/L: 17.3916

Surface and Volume Properties
Accessible surface: 682.234	Positive charged surface: 502.02	Negative charged surface: 180.214	Volume: 390.5
Hydrophobic surface: 560.935	Hydrophilic surface: 121.299

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.