MMsINC Database Search


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MMsINC code: MMs00828338

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C)c1ccc(cc1C)C1(c2c(N(C)C1=O)cccc2)c1cc(C)c(OC)cc1

InChI:

InChI=1/C25H25NO3/c1-16-14-18(10-12-22(16)28-4)25(19-11-13-23(29-5)17(2)15-19)20-8-6-7-9-21(20)26(3)24(25)27/h6-15H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.626 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.37147	SlogP: 4.63144	Reactive groups: 0

Topological Properties
Globularity: 0.330572	Sterimol/B1: 2.62838	Sterimol/B2: 3.32014	Sterimol/B3: 7.51395
Sterimol/B4: 9.0192	Sterimol/L: 15.9179

Surface and Volume Properties
Accessible surface: 659.791	Positive charged surface: 476.894	Negative charged surface: 182.897	Volume: 388.75
Hydrophobic surface: 632.626	Hydrophilic surface: 27.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.