MMsINC Database Search


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MMsINC code: MMs01762408

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccccc1)\C(=C\c1cc(n(c1C)-c1ccc(N(C)C)cc1)C)\C#N

InChI:

InChI=1/C24H24N4O/c1-17-14-19(15-20(16-25)24(29)26-21-8-6-5-7-9-21)18(2)28(17)23-12-10-22(11-13-23)27(3)4/h5-15H,1-4H3,(H,26,29)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.613 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.96293	SlogP: 4.70582	Reactive groups: 0

Topological Properties
Globularity: 0.0284997	Sterimol/B1: 2.17412	Sterimol/B2: 2.27323	Sterimol/B3: 4.91922
Sterimol/B4: 6.84049	Sterimol/L: 22.0745

Surface and Volume Properties
Accessible surface: 693.255	Positive charged surface: 437.65	Negative charged surface: 255.605	Volume: 394
Hydrophobic surface: 591.162	Hydrophilic surface: 102.093

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