MMsINC Database Search


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MMsINC code: MMs00117533

Type: Ionized
Formula: C₂₁H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1cc(nc2c1ccc1c2cccc1)C

InChI:

InChI=1/C21H16N2O2/c1-13-12-19(23-18-9-5-4-8-17(18)21(24)25)16-11-10-14-6-2-3-7-15(14)20(16)22-13/h2-12H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.043 kcal/mol

Physical Properties
Molecular Weight: 327.363 g/mol	logS: -6.01486	SlogP: 3.80352	Reactive groups: 0

Topological Properties
Globularity: 0.0640341	Sterimol/B1: 2.0402	Sterimol/B2: 2.77927	Sterimol/B3: 4.96676
Sterimol/B4: 8.47456	Sterimol/L: 16.6808

Surface and Volume Properties
Accessible surface: 561.239	Positive charged surface: 288.611	Negative charged surface: 259.537	Volume: 314.75
Hydrophobic surface: 479.3	Hydrophilic surface: 81.939

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:

MMs00117532
ASINEX-ZINC00318007