MMsINC Database Search


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MMsINC code: MMs00260686

Type: Ionized
Formula: C₁₂H₁₅N₂O₂+

SMILES:

O=C1c2c(N(CC[NH+](C)C)C1=O)cccc2

InChI:

InChI=1/C12H14N2O2/c1-13(2)7-8-14-10-6-4-3-5-9(10)11(15)12(14)16/h3-6H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9919 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.80823	SlogP: -0.6396	Reactive groups: 0

Topological Properties
Globularity: 0.075686	Sterimol/B1: 2.2381	Sterimol/B2: 3.36312	Sterimol/B3: 4.23578
Sterimol/B4: 5.92648	Sterimol/L: 13.0365

Surface and Volume Properties
Accessible surface: 440.461	Positive charged surface: 305.238	Negative charged surface: 135.223	Volume: 220.375
Hydrophobic surface: 294.656	Hydrophilic surface: 145.805

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

MMs00260685
ASINEX-ZINC02024905