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MMsINC code: MMs01817709

Type: Neutral
Formula: C₂₂H₃₁N₃O₄

SMILES:

O(C)c1ccc2n(C)c(C)c(c2c1NC(=O)CN1CCC(CC1)C)C(OCC)=O

InChI:

InChI=1/C22H31N3O4/c1-6-29-22(27)19-15(3)24(4)16-7-8-17(28-5)21(20(16)19)23-18(26)13-25-11-9-14(2)10-12-25/h7-8,14H,6,9-13H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.839 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -4.01085	SlogP: 3.70162	Reactive groups: 0

Topological Properties
Globularity: 0.102854	Sterimol/B1: 2.0864	Sterimol/B2: 3.89244	Sterimol/B3: 4.13554
Sterimol/B4: 10.8709	Sterimol/L: 16.8323

Surface and Volume Properties
Accessible surface: 674.149	Positive charged surface: 507.902	Negative charged surface: 162.343	Volume: 401.5
Hydrophobic surface: 565.649	Hydrophilic surface: 108.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01817710
IBS-ZINC02261421