MMsINC Database Search


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MMsINC code: MMs00585768

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC(C)(C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C22H24N2O/c1-5-15-10-12-16(13-11-15)20-14-18(21(25)24-22(2,3)4)17-8-6-7-9-19(17)23-20/h6-14H,5H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9792 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.4855	SlogP: 4.99247	Reactive groups: 0

Topological Properties
Globularity: 0.0380365	Sterimol/B1: 2.70376	Sterimol/B2: 4.23429	Sterimol/B3: 4.49518
Sterimol/B4: 9.14128	Sterimol/L: 16.311

Surface and Volume Properties
Accessible surface: 627.484	Positive charged surface: 374.807	Negative charged surface: 242.319	Volume: 347
Hydrophobic surface: 515.923	Hydrophilic surface: 111.561

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.