MMsINC Database Search


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MMsINC code: MMs01050383

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-14(2)11-20(21(25)23-18-10-9-15(3)16(4)12-18)24-13-17-7-5-6-8-19(17)22(24)26/h5-10,12,14,20H,11,13H2,1-4H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.337 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -6.05111	SlogP: 4.57904	Reactive groups: 0

Topological Properties
Globularity: 0.0804805	Sterimol/B1: 3.31331	Sterimol/B2: 3.5054	Sterimol/B3: 4.26497
Sterimol/B4: 8.00862	Sterimol/L: 16.563

Surface and Volume Properties
Accessible surface: 640.006	Positive charged surface: 397.755	Negative charged surface: 242.251	Volume: 357.375
Hydrophobic surface: 550.375	Hydrophilic surface: 89.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.