MMsINC Database Search


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MMsINC code: MMs00908427

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)Cc1cc(ccc1C)C

InChI:

InChI=1/C25H24N2O/c1-17-13-14-18(2)21(15-17)16-27-23-12-8-7-11-22(23)24(26-19(3)25(27)28)20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.375 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -6.84035	SlogP: 5.34254	Reactive groups: 0

Topological Properties
Globularity: 0.551928	Sterimol/B1: 3.18849	Sterimol/B2: 4.90271	Sterimol/B3: 6.32816
Sterimol/B4: 8.46795	Sterimol/L: 13.1391

Surface and Volume Properties
Accessible surface: 610.486	Positive charged surface: 374.757	Negative charged surface: 235.73	Volume: 376.75
Hydrophobic surface: 560.534	Hydrophilic surface: 49.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.