MMsINC Database Search


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MMsINC code: MMs03463783

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(C(=O)N(Cc2ccc(cc2)C(C)C)C)C(C1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-16(2)19-11-9-18(10-12-19)15-23(3)22(26)24-20(14-21(24)25)13-17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.216 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.91205	SlogP: 4.47177	Reactive groups: 0

Topological Properties
Globularity: 0.129999	Sterimol/B1: 4.11703	Sterimol/B2: 4.29337	Sterimol/B3: 5.14308
Sterimol/B4: 6.2851	Sterimol/L: 15.5094

Surface and Volume Properties
Accessible surface: 608.649	Positive charged surface: 376.674	Negative charged surface: 179.447	Volume: 359.875
Hydrophobic surface: 523.954	Hydrophilic surface: 84.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.