MMsINC Database Search


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MMsINC code: MMs01335673

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NC(CC(C)C)C(=O)Nc1cccc(C)c1C)c1ccccc1C

InChI:

InChI=1/C22H28N2O2/c1-14(2)13-20(24-21(25)18-11-7-6-9-16(18)4)22(26)23-19-12-8-10-15(3)17(19)5/h6-12,14,20H,13H2,1-5H3,(H,23,26)(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.315 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -6.19517	SlogP: 4.39506	Reactive groups: 0

Topological Properties
Globularity: 0.0936879	Sterimol/B1: 2.2506	Sterimol/B2: 5.09127	Sterimol/B3: 5.78385
Sterimol/B4: 6.39377	Sterimol/L: 17.6478

Surface and Volume Properties
Accessible surface: 645.572	Positive charged surface: 399.225	Negative charged surface: 246.346	Volume: 366.875
Hydrophobic surface: 573.895	Hydrophilic surface: 71.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.