MMsINC Database Search


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MMsINC code: MMs00847682

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H18N2O3/c24-21(17-3-6-19-20(14-17)26-12-11-25-19)23-18-4-1-15(2-5-18)13-16-7-9-22-10-8-16/h1-10,14H,11-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.962 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.46271	SlogP: 3.69587	Reactive groups: 0

Topological Properties
Globularity: 0.0357776	Sterimol/B1: 2.5089	Sterimol/B2: 2.97304	Sterimol/B3: 4.93546
Sterimol/B4: 5.09163	Sterimol/L: 19.5155

Surface and Volume Properties
Accessible surface: 603.454	Positive charged surface: 419.021	Negative charged surface: 184.433	Volume: 331.625
Hydrophobic surface: 530.282	Hydrophilic surface: 73.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.