MMsINC Database Search


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

MMsINC code: MMs00453285

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCC(C)C)Cc1ccccc1

InChI:

InChI=1/C14H20N2O3/c1-10(2)9-15-14(19)16-12(13(17)18)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4113 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.42074	SlogP: 0.30277	Reactive groups: 1

Topological Properties
Globularity: 0.122551	Sterimol/B1: 3.08995	Sterimol/B2: 3.88892	Sterimol/B3: 4.83766
Sterimol/B4: 6.65954	Sterimol/L: 12.8817

Surface and Volume Properties
Accessible surface: 493.58	Positive charged surface: 314.652	Negative charged surface: 178.928	Volume: 267
Hydrophobic surface: 332.314	Hydrophilic surface: 161.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00453284
AURORAFEINCHEMIE-ZINC02417664