MMsINC Database Search


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MMsINC code: MMs02298865

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1nc2c(nc1-c1ccccc1)c(ccc2)C(O)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-26-22-19(15-9-4-2-5-10-15)24-20-17(13-8-14-18(20)23-22)21(25)16-11-6-3-7-12-16/h2-14,21,25H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.089 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -4.97982	SlogP: 4.4826	Reactive groups: 0

Topological Properties
Globularity: 0.110158	Sterimol/B1: 2.63382	Sterimol/B2: 3.18687	Sterimol/B3: 5.41769
Sterimol/B4: 8.5544	Sterimol/L: 14.165

Surface and Volume Properties
Accessible surface: 571.117	Positive charged surface: 338.65	Negative charged surface: 228.857	Volume: 333.625
Hydrophobic surface: 503.907	Hydrophilic surface: 67.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.