MMsINC Database Search


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

MMsINC code: MMs01705690

Type: Neutral
Formula: C₂₄H₃₁N₃O₄

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)CC(=O)N(Cc1ccc(cc1C)C)C

InChI:

InChI=1/C24H31N3O4/c1-16(2)26-24(30)25-13-19-7-10-20(11-8-19)23(29)31-15-22(28)27(5)14-21-9-6-17(3)12-18(21)4/h6-12,16H,13-15H2,1-5H3,(H2,25,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2108 kcal/mol

Physical Properties
Molecular Weight: 425.529 g/mol	logS: -5.1907	SlogP: 3.85924	Reactive groups: 1

Topological Properties
Globularity: 0.0589509	Sterimol/B1: 2.37158	Sterimol/B2: 2.40542	Sterimol/B3: 6.84892
Sterimol/B4: 7.68549	Sterimol/L: 23.3892

Surface and Volume Properties
Accessible surface: 794.895	Positive charged surface: 531.856	Negative charged surface: 263.039	Volume: 428.375
Hydrophobic surface: 614.325	Hydrophilic surface: 180.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.