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MMsINC code: MMs01177541

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(C)c1ccccc1CN(C(=O)CNCCOC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H29N3O3/c1-28-14-12-24-16-23(27)26(17-19-7-3-6-10-22(19)29-2)13-11-18-15-25-21-9-5-4-8-20(18)21/h3-10,15,24-25H,11-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.359 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -3.50425	SlogP: 3.25017	Reactive groups: 0

Topological Properties
Globularity: 0.0916622	Sterimol/B1: 2.57505	Sterimol/B2: 3.04671	Sterimol/B3: 5.22283
Sterimol/B4: 10.2926	Sterimol/L: 17.5042

Surface and Volume Properties
Accessible surface: 705.425	Positive charged surface: 513.847	Negative charged surface: 187.149	Volume: 401.875
Hydrophobic surface: 612.323	Hydrophilic surface: 93.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01177540
COMGENEX-ZINC06670543