MMsINC Database Search


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MMsINC code: MMs00564149

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O2/c25-19(14-24-16-23-21-8-4-5-9-22(21)24)15-26-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,16,19,25H,14-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7812 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.76715	SlogP: 4.4096	Reactive groups: 0

Topological Properties
Globularity: 0.046801	Sterimol/B1: 3.22631	Sterimol/B2: 4.33754	Sterimol/B3: 4.60746
Sterimol/B4: 4.67896	Sterimol/L: 20.882

Surface and Volume Properties
Accessible surface: 635.079	Positive charged surface: 354.714	Negative charged surface: 269.294	Volume: 344.5
Hydrophobic surface: 563.566	Hydrophilic surface: 71.513

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.