MMsINC Database Search


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MMsINC code: MMs00680985

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(C(=O)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N2O2/c1-17-12-14-18(15-13-17)22-21(23(26)27-20-10-6-3-7-11-20)16-25(24-22)19-8-4-2-5-9-19/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.104 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.52195	SlogP: 5.06692	Reactive groups: 0

Topological Properties
Globularity: 0.0512848	Sterimol/B1: 2.16055	Sterimol/B2: 3.5621	Sterimol/B3: 3.67598
Sterimol/B4: 11.3578	Sterimol/L: 16.5972

Surface and Volume Properties
Accessible surface: 649.3	Positive charged surface: 340.905	Negative charged surface: 308.395	Volume: 352.25
Hydrophobic surface: 601.217	Hydrophilic surface: 48.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.