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MMsINC code: MMs01529979

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])c1[nH]c2cc(N(CC)CC)ccc2c1

InChI:

InChI=1/C13H16N2O2/c1-3-15(4-2)10-6-5-9-7-12(13(16)17)14-11(9)8-10/h5-8,14H,3-4H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7035 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -2.63938	SlogP: 1.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0529279	Sterimol/B1: 2.31773	Sterimol/B2: 2.86064	Sterimol/B3: 3.77124
Sterimol/B4: 6.5574	Sterimol/L: 13.8966

Surface and Volume Properties
Accessible surface: 452.689	Positive charged surface: 265.851	Negative charged surface: 181.15	Volume: 231.375
Hydrophobic surface: 280.558	Hydrophilic surface: 172.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01529978
ENAMINE-ZINC03888938