MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01141571

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O(C(=O)CNC(=O)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C)CC

InChI:

InChI=1/C21H29N3O3/c1-5-27-20(25)13-22-21(26)24(16(2)3)15-19-10-7-11-23(19)14-18-9-6-8-17(4)12-18/h6-12,16H,5,13-15H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2802 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.38801	SlogP: 3.86072	Reactive groups: 1

Topological Properties
Globularity: 0.230668	Sterimol/B1: 5.13828	Sterimol/B2: 5.26397	Sterimol/B3: 5.97324
Sterimol/B4: 6.9094	Sterimol/L: 14.8405

Surface and Volume Properties
Accessible surface: 672.745	Positive charged surface: 443.791	Negative charged surface: 228.954	Volume: 382.875
Hydrophobic surface: 516.223	Hydrophilic surface: 156.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.