MMsINC Database Search


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MMsINC code: MMs00328903

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])CCCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C13H16N2O2/c1-8-6-10-11(7-9(8)2)15-12(14-10)4-3-5-13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6818 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -2.95925	SlogP: 1.25231	Reactive groups: 0

Topological Properties
Globularity: 0.0373601	Sterimol/B1: 2.52659	Sterimol/B2: 3.29401	Sterimol/B3: 3.56122
Sterimol/B4: 5.71381	Sterimol/L: 15.7464

Surface and Volume Properties
Accessible surface: 471.327	Positive charged surface: 281.978	Negative charged surface: 189.349	Volume: 227.875
Hydrophobic surface: 330.474	Hydrophilic surface: 140.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00328902
ASINEX-ZINC04384282