MMsINC Database Search


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MMsINC code: MMs01175797

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C26H25N3O/c1-17-10-13-24(20(4)14-17)29-25(16-23(28-29)21-8-6-5-7-9-21)26(30)27-22-12-11-18(2)19(3)15-22/h5-16H,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.214 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.63911	SlogP: 6.02528	Reactive groups: 0

Topological Properties
Globularity: 0.0426781	Sterimol/B1: 2.373	Sterimol/B2: 3.18181	Sterimol/B3: 4.4152
Sterimol/B4: 10.1755	Sterimol/L: 18.6785

Surface and Volume Properties
Accessible surface: 684.026	Positive charged surface: 382.802	Negative charged surface: 301.224	Volume: 404.25
Hydrophobic surface: 641.413	Hydrophilic surface: 42.613

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.