MMsINC Database Search


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MMsINC code: MMs01249471

Type: Neutral
Formula: C₂₆H₂₃N₅O

SMILES:

O=C(NCc1ccccc1)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3

InChI:

InChI=1/C26H23N5O/c27-24-22(26(32)28-17-19-11-5-2-6-12-19)23-25(30-21-14-8-7-13-20(21)29-23)31(24)16-15-18-9-3-1-4-10-18/h1-14H,15-17,27H2,(H,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.424 kcal/mol

Physical Properties
Molecular Weight: 421.504 g/mol	logS: -6.32195	SlogP: 4.87217	Reactive groups: 0

Topological Properties
Globularity: 0.0898619	Sterimol/B1: 3.25145	Sterimol/B2: 3.64617	Sterimol/B3: 5.49359
Sterimol/B4: 11.5008	Sterimol/L: 17.8929

Surface and Volume Properties
Accessible surface: 745.724	Positive charged surface: 431.429	Negative charged surface: 314.296	Volume: 413.875
Hydrophobic surface: 622.294	Hydrophilic surface: 123.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.