MMsINC Database Search


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MMsINC code: MMs00280436

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H20N2O2/c1-3-24-20-7-5-4-6-18(20)19-14-16(10-13-21(19)24)23-22(25)15-8-11-17(26-2)12-9-15/h4-14H,3H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2061 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.76305	SlogP: 5.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0190088	Sterimol/B1: 2.24096	Sterimol/B2: 2.39485	Sterimol/B3: 3.66382
Sterimol/B4: 8.25935	Sterimol/L: 18.8451

Surface and Volume Properties
Accessible surface: 619.818	Positive charged surface: 375.687	Negative charged surface: 231.867	Volume: 342.625
Hydrophobic surface: 551.948	Hydrophilic surface: 67.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.