MMsINC Database Search


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MMsINC code: MMs02520930

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(Nc2ccccc2CC)cc1

InChI:

InChI=1/C15H16N2O2/c1-2-10-5-3-4-6-13(10)17-14-8-7-11(15(18)19)9-12(14)16/h3-9,17H,2,16H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9265 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -3.63162	SlogP: 1.93827	Reactive groups: 0

Topological Properties
Globularity: 0.0703718	Sterimol/B1: 2.41074	Sterimol/B2: 3.14069	Sterimol/B3: 3.15991
Sterimol/B4: 7.32826	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 481.658	Positive charged surface: 268.682	Negative charged surface: 212.977	Volume: 255.125
Hydrophobic surface: 319.546	Hydrophilic surface: 162.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02520929
NIH-ZINC00266527