MMsINC Database Search


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MMsINC code: MMs00885485

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NCC=C)-c2ccccc2)cc1

InChI:

InChI=1/C23H22N4O/c1-3-14-24-22-21-20(17-8-6-5-7-9-17)15-27(23(21)26-16-25-22)18-10-12-19(13-11-18)28-4-2/h3,5-13,15-16H,1,4,14H2,2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1711 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.94049	SlogP: 5.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0334355	Sterimol/B1: 3.11596	Sterimol/B2: 3.69768	Sterimol/B3: 5.5458
Sterimol/B4: 6.05159	Sterimol/L: 19.9898

Surface and Volume Properties
Accessible surface: 668.004	Positive charged surface: 432.517	Negative charged surface: 230.564	Volume: 374
Hydrophobic surface: 522.902	Hydrophilic surface: 145.102

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: 1

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Ions/Tautomers related molecules: no related molecules available.