MMsINC Database Search


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

MMsINC code: MMs01354947

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)C(NC(=O)N)CC(C)C)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H25N3O4/c1-11(2)8-14(20-17(18)23)16(22)24-10-15(21)19-9-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,21)(H3,18,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6887 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -4.0923	SlogP: 1.50382	Reactive groups: 0

Topological Properties
Globularity: 0.0443591	Sterimol/B1: 3.07788	Sterimol/B2: 4.3696	Sterimol/B3: 4.71085
Sterimol/B4: 4.96993	Sterimol/L: 19.5276

Surface and Volume Properties
Accessible surface: 653.536	Positive charged surface: 443.574	Negative charged surface: 209.962	Volume: 328.875
Hydrophobic surface: 417.641	Hydrophilic surface: 235.895

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.