MMsINC Database Search


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MMsINC code: MMs01225167

Type: Ionized
Formula: C₂₃H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C23H17NO2/c25-23(26)20-15-22(24-21-9-5-4-8-19(20)21)18-12-10-17(11-13-18)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9982 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -6.71483	SlogP: 3.85607	Reactive groups: 0

Topological Properties
Globularity: 0.0531999	Sterimol/B1: 2.28463	Sterimol/B2: 4.85635	Sterimol/B3: 5.33027
Sterimol/B4: 5.56653	Sterimol/L: 17.9742

Surface and Volume Properties
Accessible surface: 604.525	Positive charged surface: 303.598	Negative charged surface: 290.547	Volume: 336.875
Hydrophobic surface: 506.379	Hydrophilic surface: 98.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01225166
ENAMINE-ZINC00137098