MMsINC Database Search


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MMsINC code: MMs01135361

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C24H24N4O/c1-17-11-12-21(18(2)14-17)28-23(15-20(26-28)22-10-7-13-27(22)3)24(29)25-16-19-8-5-4-6-9-19/h4-15H,16H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1892 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.94134	SlogP: 5.05024	Reactive groups: 0

Topological Properties
Globularity: 0.0804512	Sterimol/B1: 2.41404	Sterimol/B2: 3.32982	Sterimol/B3: 4.85581
Sterimol/B4: 7.83408	Sterimol/L: 17.7554

Surface and Volume Properties
Accessible surface: 640.65	Positive charged surface: 401.017	Negative charged surface: 239.633	Volume: 389.625
Hydrophobic surface: 563.512	Hydrophilic surface: 77.138

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.