MMsINC Database Search


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MMsINC code: MMs01345241

Type: Neutral
Formula: C₂₅H₃₃NO₃

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C25H33NO3/c1-8-17-9-11-21(12-10-17)26-22(27)16-29-23(28)18-13-19(24(2,3)4)15-20(14-18)25(5,6)7/h9-15H,8,16H2,1-7H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.197 kcal/mol

Physical Properties
Molecular Weight: 395.543 g/mol	logS: -8.79134	SlogP: 5.63947	Reactive groups: 0

Topological Properties
Globularity: 0.0320939	Sterimol/B1: 2.82108	Sterimol/B2: 4.8125	Sterimol/B3: 5.28874
Sterimol/B4: 5.49738	Sterimol/L: 21.1494

Surface and Volume Properties
Accessible surface: 736.681	Positive charged surface: 486.508	Negative charged surface: 250.173	Volume: 418.125
Hydrophobic surface: 532.557	Hydrophilic surface: 204.124

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.