MMsINC Database Search


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MMsINC code: MMs00885388

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3Nc2ccccc2C)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N4O/c1-18-8-6-7-11-23(18)29-25-24-22(19-9-4-3-5-10-19)16-30(26(24)28-17-27-25)20-12-14-21(31-2)15-13-20/h3-17H,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.002 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.10138	SlogP: 6.14812	Reactive groups: 0

Topological Properties
Globularity: 0.0468559	Sterimol/B1: 2.53105	Sterimol/B2: 4.75997	Sterimol/B3: 6.15073
Sterimol/B4: 6.43054	Sterimol/L: 19.0259

Surface and Volume Properties
Accessible surface: 680.41	Positive charged surface: 436.436	Negative charged surface: 239.523	Volume: 402.875
Hydrophobic surface: 612.958	Hydrophilic surface: 67.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.