MMsINC Database Search


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MMsINC code: MMs03011580

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C26H26N2O3/c1-4-28-23-8-6-5-7-21(23)22-15-20(13-14-24(22)28)27-25(29)16-31-26(30)19-11-9-18(10-12-19)17(2)3/h5-15,17H,4,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9619 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -7.6252	SlogP: 5.9997	Reactive groups: 0

Topological Properties
Globularity: 0.0226793	Sterimol/B1: 3.08943	Sterimol/B2: 3.8894	Sterimol/B3: 4.65429
Sterimol/B4: 6.79117	Sterimol/L: 21.2215

Surface and Volume Properties
Accessible surface: 739.961	Positive charged surface: 448.534	Negative charged surface: 280.493	Volume: 416.125
Hydrophobic surface: 594.223	Hydrophilic surface: 145.738

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.