MMsINC Database Search


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MMsINC code: MMs02961318

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)Nc2ccc(cc2)C(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C25H28N2O2/c1-17(2)20-10-12-22(13-11-20)26-25(29)14-15-27-18(3)23(19(4)28)16-24(27)21-8-6-5-7-9-21/h5-13,16-17H,14-15H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.932 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -6.12566	SlogP: 6.08472	Reactive groups: 0

Topological Properties
Globularity: 0.0344633	Sterimol/B1: 2.1943	Sterimol/B2: 2.86044	Sterimol/B3: 4.57136
Sterimol/B4: 10.1869	Sterimol/L: 20.234

Surface and Volume Properties
Accessible surface: 704.152	Positive charged surface: 419.454	Negative charged surface: 284.698	Volume: 401.5
Hydrophobic surface: 583.169	Hydrophilic surface: 120.983

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.