MMsINC Database Search


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MMsINC code: MMs00165814

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

OC1(c2c(N(Cc3ccccc3C)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H20N2O2/c1-16-8-2-3-9-17(16)15-26-22-13-7-5-11-19(22)24(28,23(26)27)20-14-25-21-12-6-4-10-18(20)21/h2-14,25,28H,15H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.384 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.70046	SlogP: 4.83692	Reactive groups: 0

Topological Properties
Globularity: 0.428783	Sterimol/B1: 2.1925	Sterimol/B2: 4.45382	Sterimol/B3: 6.48189
Sterimol/B4: 7.02943	Sterimol/L: 11.7714

Surface and Volume Properties
Accessible surface: 553.961	Positive charged surface: 318.962	Negative charged surface: 233.855	Volume: 357.875
Hydrophobic surface: 446.142	Hydrophilic surface: 107.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.