MMsINC Database Search


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MMsINC code: MMs02520932

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(Nc2cc(cc(c2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3303 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -3.90377	SlogP: 1.99274	Reactive groups: 0

Topological Properties
Globularity: 0.0660714	Sterimol/B1: 2.15791	Sterimol/B2: 2.24403	Sterimol/B3: 4.00289
Sterimol/B4: 7.10104	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 500.053	Positive charged surface: 287.519	Negative charged surface: 212.535	Volume: 255.125
Hydrophobic surface: 345.552	Hydrophilic surface: 154.501

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:

MMs02520931
NIH-ZINC00266530