MMsINC Database Search


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MMsINC code: MMs03702199

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1cc(N)ccc1

InChI:

InChI=1/C18H16N2O2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/h3-9H,19H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2287 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.95372	SlogP: 2.46434	Reactive groups: 0

Topological Properties
Globularity: 0.0207531	Sterimol/B1: 2.67566	Sterimol/B2: 3.05548	Sterimol/B3: 4.79043
Sterimol/B4: 6.5884	Sterimol/L: 15.2027

Surface and Volume Properties
Accessible surface: 532.009	Positive charged surface: 284.69	Negative charged surface: 235.984	Volume: 284.375
Hydrophobic surface: 371.807	Hydrophilic surface: 160.202

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

MMs03702198
PUBCHEM-ZINC06390048