MMsINC Database Search


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MMsINC code: MMs00073528

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(Cc1nc2c(n1Cc1ccccc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C22H20N2O2/c1-25-20-13-7-8-14-21(20)26-16-22-23-18-11-5-6-12-19(18)24(22)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.849 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.16697	SlogP: 5.205	Reactive groups: 0

Topological Properties
Globularity: 0.155736	Sterimol/B1: 2.20851	Sterimol/B2: 4.94848	Sterimol/B3: 5.69921
Sterimol/B4: 6.27849	Sterimol/L: 15.628

Surface and Volume Properties
Accessible surface: 582.364	Positive charged surface: 355.737	Negative charged surface: 226.627	Volume: 344.625
Hydrophobic surface: 535.56	Hydrophilic surface: 46.804

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

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Ions/Tautomers related molecules: no related molecules available.