MMsINC Database Search


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MMsINC code: MMs01362494

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccc(cc1)C(C)(C)C)n(nc2C)-c1ccccc1)CC

InChI:

InChI=1/C26H27N3O2/c1-6-31-25(30)21-16-22(18-12-14-19(15-13-18)26(3,4)5)27-24-23(21)17(2)28-29(24)20-10-8-7-9-11-20/h7-16H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.507 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -8.80148	SlogP: 5.87012	Reactive groups: 0

Topological Properties
Globularity: 0.0405777	Sterimol/B1: 2.36807	Sterimol/B2: 2.87043	Sterimol/B3: 4.36117
Sterimol/B4: 14.7109	Sterimol/L: 16.5431

Surface and Volume Properties
Accessible surface: 726.936	Positive charged surface: 443.821	Negative charged surface: 272.27	Volume: 416.625
Hydrophobic surface: 608.658	Hydrophilic surface: 118.278

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.