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MMsINC code: MMs02124925

Type: Neutral
Formula: C₂₈H₃₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)CCC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C28H32N2O2/c1-28(2,3)24-14-16-25(17-15-24)29-26(31)18-19-27(32)30(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.586 kcal/mol

Physical Properties
Molecular Weight: 428.576 g/mol	logS: -6.97277	SlogP: 6.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0559964	Sterimol/B1: 2.56067	Sterimol/B2: 5.00766	Sterimol/B3: 5.88109
Sterimol/B4: 8.75939	Sterimol/L: 19.905

Surface and Volume Properties
Accessible surface: 762.215	Positive charged surface: 470.44	Negative charged surface: 291.775	Volume: 447.625
Hydrophobic surface: 640.209	Hydrophilic surface: 122.006

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.