MMsINC Database Search


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MMsINC code: MMs00907858

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C26H25N3O2/c1-17(2)20-8-11-24-22(13-20)23(26(30)28-16-18-5-4-12-27-15-18)14-25(29-24)19-6-9-21(31-3)10-7-19/h4-15,17H,16H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.151 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.57923	SlogP: 5.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0415186	Sterimol/B1: 2.38429	Sterimol/B2: 4.97003	Sterimol/B3: 7.06086
Sterimol/B4: 7.59524	Sterimol/L: 17.6575

Surface and Volume Properties
Accessible surface: 736.318	Positive charged surface: 487.898	Negative charged surface: 237.6	Volume: 411.875
Hydrophobic surface: 612.743	Hydrophilic surface: 123.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.