MMsINC Database Search


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

MMsINC code: MMs02381566

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O=C(NCCCCCCC(=O)NO)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0581 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -2.54282	SlogP: 1.9383	Reactive groups: 0

Topological Properties
Globularity: 0.00802896	Sterimol/B1: 2.51311	Sterimol/B2: 2.51352	Sterimol/B3: 4.29027
Sterimol/B4: 4.36841	Sterimol/L: 22.8029

Surface and Volume Properties
Accessible surface: 629.384	Positive charged surface: 468.102	Negative charged surface: 161.281	Volume: 314.75
Hydrophobic surface: 457.108	Hydrophilic surface: 172.276

Pharmacophoric Properties
Hydrogen bond donors: 3	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.