MMsINC Database Search


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MMsINC code: MMs01070253

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O/c1-15-5-9-19(10-6-15)14-25-24(29)21-13-17(3)26-23-22(21)18(4)27-28(23)20-11-7-16(2)8-12-20/h5-13H,14H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.821 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.85304	SlogP: 4.85058	Reactive groups: 0

Topological Properties
Globularity: 0.0488101	Sterimol/B1: 2.58289	Sterimol/B2: 4.24457	Sterimol/B3: 5.0594
Sterimol/B4: 6.84782	Sterimol/L: 21.4796

Surface and Volume Properties
Accessible surface: 707.537	Positive charged surface: 431.153	Negative charged surface: 271.157	Volume: 387.75
Hydrophobic surface: 659.5	Hydrophilic surface: 48.037

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.