MMsINC Database Search


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MMsINC code: MMs00785511

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O(C(=O)c1cc(-n2c(C)c(cc2C)\C=C(/C#N)\c2[nH]c3c(n2)cccc3)ccc1
)C

InChI:

InChI=1/C24H20N4O2/c1-15-11-18(12-19(14-25)23-26-21-9-4-5-10-22(21)27-23)16(2)28(15)20-8-6-7-17(13-20)24(29)30-3/h4-13H,1-3H3,(H,26,27)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.452 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -5.44024	SlogP: 4.82122	Reactive groups: 0

Topological Properties
Globularity: 0.0551794	Sterimol/B1: 2.60758	Sterimol/B2: 2.95431	Sterimol/B3: 5.88886
Sterimol/B4: 7.02831	Sterimol/L: 21.9449

Surface and Volume Properties
Accessible surface: 696.995	Positive charged surface: 411.606	Negative charged surface: 285.39	Volume: 387.75
Hydrophobic surface: 559.517	Hydrophilic surface: 137.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.