MMsINC Database Search


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

MMsINC code: MMs02009544

Type: Neutral
Formula: C₁₆H₂₅N₃O₄

SMILES:

O(CCCNC(CC(=O)Nc1ccc(N(C)C)cc1)C(O)=O)C

InChI:

InChI=1/C16H25N3O4/c1-19(2)13-7-5-12(6-8-13)18-15(20)11-14(16(21)22)17-9-4-10-23-3/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.455 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -1.50349	SlogP: 1.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0564319	Sterimol/B1: 2.4056	Sterimol/B2: 4.1521	Sterimol/B3: 4.89867
Sterimol/B4: 8.46722	Sterimol/L: 17.2724

Surface and Volume Properties
Accessible surface: 630.938	Positive charged surface: 500.873	Negative charged surface: 130.065	Volume: 320.5
Hydrophobic surface: 494.353	Hydrophilic surface: 136.585

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.