MMsINC Database Search


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MMsINC code: MMs00453302

Type: Ionized
Formula: C₁₅H₂₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C15H22N2O3/c1-11(2)8-9-16-15(20)17-13(14(18)19)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5428 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.24941	SlogP: 0.69287	Reactive groups: 1

Topological Properties
Globularity: 0.0960775	Sterimol/B1: 2.37489	Sterimol/B2: 4.76786	Sterimol/B3: 5.5834
Sterimol/B4: 5.99012	Sterimol/L: 13.9289

Surface and Volume Properties
Accessible surface: 550.526	Positive charged surface: 352.284	Negative charged surface: 198.242	Volume: 283.375
Hydrophobic surface: 379.15	Hydrophilic surface: 171.376

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:

MMs00453301
AURORAFEINCHEMIE-ZINC02418326