MMsINC Database Search


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MMsINC code: MMs00970607

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.508 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.32584	SlogP: 5.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0545066	Sterimol/B1: 2.40949	Sterimol/B2: 3.61262	Sterimol/B3: 4.84054
Sterimol/B4: 8.52659	Sterimol/L: 21.5531

Surface and Volume Properties
Accessible surface: 711.873	Positive charged surface: 403.021	Negative charged surface: 308.852	Volume: 387.375
Hydrophobic surface: 624.392	Hydrophilic surface: 87.481

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: 1

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Ions/Tautomers related molecules: no related molecules available.