MMsINC Database Search


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MMsINC code: MMs00079225

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O/c1-22(2,3)20-11-9-19(10-12-20)21(25)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.772 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.25923	SlogP: 4.2085	Reactive groups: 0

Topological Properties
Globularity: 0.069986	Sterimol/B1: 3.29792	Sterimol/B2: 3.37116	Sterimol/B3: 3.83056
Sterimol/B4: 7.96367	Sterimol/L: 16.584

Surface and Volume Properties
Accessible surface: 630.487	Positive charged surface: 424.383	Negative charged surface: 206.104	Volume: 358.125
Hydrophobic surface: 537.731	Hydrophilic surface: 92.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00079226
ASINEX-ZINC00126093