MMsINC Database Search


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MMsINC code: MMs00945900

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1ccc(N(C)C)cc1)C=C(C=C3)C)cc2

InChI:

InChI=1/C24H24N4O2/c1-16-10-11-28-22(14-16)26-23(17-4-7-19(8-5-17)27(2)3)24(28)25-18-6-9-20-21(15-18)30-13-12-29-20/h4-11,14-15,25H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.873 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.44989	SlogP: 5.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0492935	Sterimol/B1: 2.37628	Sterimol/B2: 3.44554	Sterimol/B3: 3.96706
Sterimol/B4: 13.2982	Sterimol/L: 15.9556

Surface and Volume Properties
Accessible surface: 684.456	Positive charged surface: 490.251	Negative charged surface: 194.205	Volume: 390.625
Hydrophobic surface: 636.41	Hydrophilic surface: 48.046

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.