MMsINC Database Search


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MMsINC code: MMs01005817

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)CC)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C24H24N4O/c1-2-18-10-12-20(13-11-18)26-23(29)15-14-22-27-21-9-6-16-25-24(21)28(22)17-19-7-4-3-5-8-19/h3-13,16H,2,14-15,17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9882 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.17975	SlogP: 4.87964	Reactive groups: 0

Topological Properties
Globularity: 0.0448887	Sterimol/B1: 2.88961	Sterimol/B2: 4.65044	Sterimol/B3: 5.23483
Sterimol/B4: 6.70486	Sterimol/L: 20.0257

Surface and Volume Properties
Accessible surface: 700.505	Positive charged surface: 451.321	Negative charged surface: 249.184	Volume: 390.25
Hydrophobic surface: 598.849	Hydrophilic surface: 101.656

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.