MMsINC Database Search


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MMsINC code: MMs02866612

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H20N2O2/c1-3-24-19-10-6-4-8-16(19)18-14-15(12-13-20(18)24)23-22(25)17-9-5-7-11-21(17)26-2/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)=98.8485 kcal/mol

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

Topological Properties
Globularity: 0.0265166	Sterimol/B1: 2.532	Sterimol/B2: 2.79867	Sterimol/B3: 3.55993
Sterimol/B4: 7.96518	Sterimol/L: 17.0614

Surface and Volume Properties
Accessible surface: 615.278	Positive charged surface: 383.018	Negative charged surface: 220.727	Volume: 343
Hydrophobic surface: 557.43	Hydrophilic surface: 57.848

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.