MMsINC Database Search


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MMsINC code: MMs02409764

Type: Neutral
Formula: C₂₆H₂₅N₃

SMILES:

[nH]1c2c(cccc2)c(C(Cc2ccccc2N)c2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C26H25N3/c1-16-25(19-10-4-7-13-23(19)28-16)21(15-18-9-3-6-12-22(18)27)26-17(2)29-24-14-8-5-11-20(24)26/h3-14,21,28-29H,15,27H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.058 kcal/mol

Physical Properties
Molecular Weight: 379.507 g/mol	logS: -5.8192	SlogP: 6.22281	Reactive groups: 0

Topological Properties
Globularity: 0.262802	Sterimol/B1: 2.13612	Sterimol/B2: 5.26454	Sterimol/B3: 6.78081
Sterimol/B4: 7.51971	Sterimol/L: 14.8166

Surface and Volume Properties
Accessible surface: 611.502	Positive charged surface: 367.455	Negative charged surface: 239.085	Volume: 382.375
Hydrophobic surface: 519.103	Hydrophilic surface: 92.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.