MMsINC Database Search


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MMsINC code: MMs00594345

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(NC(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c24-20(17-12-6-2-7-13-17)22-19(16-10-4-1-5-11-16)23-21(25)18-14-8-3-9-15-18/h1-15,19H,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8327 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.12011	SlogP: 3.6407	Reactive groups: 0

Topological Properties
Globularity: 0.115704	Sterimol/B1: 2.54568	Sterimol/B2: 3.81714	Sterimol/B3: 3.98396
Sterimol/B4: 9.98473	Sterimol/L: 15.5108

Surface and Volume Properties
Accessible surface: 606.801	Positive charged surface: 309.428	Negative charged surface: 297.373	Volume: 329.875
Hydrophobic surface: 545.626	Hydrophilic surface: 61.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.