MMsINC Database Search


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MMsINC code: MMs02174935

Type: Neutral
Formula: C₂₆H₃₃N₃O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)c1n(nc(c1)C(C)(C)C)Cc1cc(ccc1)C

InChI:

InChI=1/C26H33N3O/c1-18-9-8-10-19(15-18)17-29-22(16-23(28-29)26(5,6)7)24(30)27-21-13-11-20(12-14-21)25(2,3)4/h8-16H,17H2,1-7H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.227 kcal/mol

Physical Properties
Molecular Weight: 403.57 g/mol	logS: -7.01794	SlogP: 6.35352	Reactive groups: 0

Topological Properties
Globularity: 0.0614521	Sterimol/B1: 2.36674	Sterimol/B2: 2.4598	Sterimol/B3: 6.01688
Sterimol/B4: 10.0513	Sterimol/L: 17.8829

Surface and Volume Properties
Accessible surface: 741.111	Positive charged surface: 474.263	Negative charged surface: 266.848	Volume: 428.75
Hydrophobic surface: 597.582	Hydrophilic surface: 143.529

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.