MMsINC Database Search


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MMsINC code: MMs00652564

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1ccccc1C(C)C)c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C22H28N2O2/c1-5-16(6-2)21(25)23-18-11-9-10-17(14-18)22(26)24-20-13-8-7-12-19(20)15(3)4/h7-16H,5-6H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.923 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -6.18921	SlogP: 5.437	Reactive groups: 0

Topological Properties
Globularity: 0.0670246	Sterimol/B1: 4.1443	Sterimol/B2: 4.70863	Sterimol/B3: 4.94354
Sterimol/B4: 5.12609	Sterimol/L: 19.2043

Surface and Volume Properties
Accessible surface: 657.961	Positive charged surface: 415.22	Negative charged surface: 242.742	Volume: 368
Hydrophobic surface: 518.866	Hydrophilic surface: 139.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.