MMsINC Database Search


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MMsINC code: MMs00983917

Type: Neutral
Formula: C₂₆H₃₀N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2ccc(cc2)C(C)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C26H30N2O3/c1-6-31-26(30)24-18(4)25(21-10-8-7-9-11-21)28(19(24)5)16-23(29)27-22-14-12-20(13-15-22)17(2)3/h7-15,17H,6,16H2,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.894 kcal/mol

Physical Properties
Molecular Weight: 418.537 g/mol	logS: -6.80088	SlogP: 5.97714	Reactive groups: 0

Topological Properties
Globularity: 0.108974	Sterimol/B1: 2.16001	Sterimol/B2: 2.44705	Sterimol/B3: 6.5283
Sterimol/B4: 11.7932	Sterimol/L: 17.9244

Surface and Volume Properties
Accessible surface: 753.037	Positive charged surface: 472.581	Negative charged surface: 280.457	Volume: 430
Hydrophobic surface: 623.654	Hydrophilic surface: 129.383

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.