MMsINC Database Search


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MMsINC code: MMs01766224

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C(C)C)c1ccc(cc1C)-c1nn(cc1\C=C(\C(=O)NC)/C#N)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-16(2)30-22-11-10-18(12-17(22)3)23-20(13-19(14-25)24(29)26-4)15-28(27-23)21-8-6-5-7-9-21/h5-13,15-16H,1-4H3,(H,26,29)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.139 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.83815	SlogP: 4.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0431361	Sterimol/B1: 2.29096	Sterimol/B2: 3.44803	Sterimol/B3: 5.16944
Sterimol/B4: 12.1027	Sterimol/L: 17.9694

Surface and Volume Properties
Accessible surface: 720.272	Positive charged surface: 438.699	Negative charged surface: 281.573	Volume: 401
Hydrophobic surface: 552.94	Hydrophilic surface: 167.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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.