MMsINC Database Search


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MMsINC code: MMs01177059

Type: Neutral
Formula: C₂₂H₂₉N₃O₄

SMILES:

O(CC(=O)N(Cc1ncccc1)CC(NC(OC(C)(C)C)=O)C)c1ccccc1

InChI:

InChI=1/C22H29N3O4/c1-17(24-21(27)29-22(2,3)4)14-25(15-18-10-8-9-13-23-18)20(26)16-28-19-11-6-5-7-12-19/h5-13,17H,14-16H2,1-4H3,(H,24,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.242 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -3.72275	SlogP: 3.6688	Reactive groups: 0

Topological Properties
Globularity: 0.173244	Sterimol/B1: 2.47098	Sterimol/B2: 5.1609	Sterimol/B3: 7.10761
Sterimol/B4: 7.73649	Sterimol/L: 16.2806

Surface and Volume Properties
Accessible surface: 708.744	Positive charged surface: 457.247	Negative charged surface: 251.497	Volume: 400.75
Hydrophobic surface: 565.639	Hydrophilic surface: 143.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.