MMsINC Database Search


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

MMsINC code: MMs03446055

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)C)C(CC)C

InChI:

InChI=1/C11H21N3O4/c1-4-6(2)9(11(17)18)14-10(16)7(3)13-8(15)5-12/h6-7,9H,4-5,12H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3742 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.19606	SlogP: -0.9347	Reactive groups: 0

Topological Properties
Globularity: 0.0899107	Sterimol/B1: 2.4191	Sterimol/B2: 3.17411	Sterimol/B3: 4.03186
Sterimol/B4: 5.42828	Sterimol/L: 16.3689

Surface and Volume Properties
Accessible surface: 505.613	Positive charged surface: 354.494	Negative charged surface: 151.118	Volume: 250.75
Hydrophobic surface: 234.678	Hydrophilic surface: 270.935

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.