MMsINC Database Search


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MMsINC code: MMs00633153

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(c1ccc(cc1)C(=O)CCC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-20(12-13-21(25)23-17-5-4-14-22-15-17)16-8-10-19(11-9-16)26-18-6-2-1-3-7-18/h1-11,14-15H,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.842 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -3.97463	SlogP: 4.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0333247	Sterimol/B1: 2.87615	Sterimol/B2: 3.53738	Sterimol/B3: 4.8953
Sterimol/B4: 5.73622	Sterimol/L: 20.9936

Surface and Volume Properties
Accessible surface: 633.616	Positive charged surface: 394.432	Negative charged surface: 239.184	Volume: 333.875
Hydrophobic surface: 543.474	Hydrophilic surface: 90.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.