MMsINC Database Search


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MMsINC code: MMs00328859

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)CCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C12H14N2O2/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6383 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.49703	SlogP: 2.19691	Reactive groups: 0

Topological Properties
Globularity: 0.0303903	Sterimol/B1: 2.51908	Sterimol/B2: 2.80376	Sterimol/B3: 3.47805
Sterimol/B4: 5.30935	Sterimol/L: 14.7472

Surface and Volume Properties
Accessible surface: 445.942	Positive charged surface: 286.238	Negative charged surface: 159.703	Volume: 213.5
Hydrophobic surface: 304.332	Hydrophilic surface: 141.61

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00328860
ASINEX-ZINC04384258