MMsINC Database Search


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MMsINC code: MMs00002396

Type: Ionized
Formula: C₁₅H₁₇N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1C)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C15H18N2O2/c1-10-12(14(18)19)13(15(2,3)4)17(16-10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1715 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -3.00073	SlogP: 1.84172	Reactive groups: 0

Topological Properties
Globularity: 0.173353	Sterimol/B1: 2.34887	Sterimol/B2: 3.44424	Sterimol/B3: 3.69949
Sterimol/B4: 8.36477	Sterimol/L: 12.9784

Surface and Volume Properties
Accessible surface: 471.445	Positive charged surface: 265.462	Negative charged surface: 205.983	Volume: 259
Hydrophobic surface: 353.967	Hydrophilic surface: 117.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00002395
ACDBLOCKS-ZINC04235118