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MMsINC code: MMs00994282

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(c(C(=O)Nc3ccccc3)c1C)c(CN(Cc1ccccc1)C)c(O)cc2

InChI:

InChI=1/C25H24N2O3/c1-17-23(25(29)26-19-11-7-4-8-12-19)24-20(21(28)13-14-22(24)30-17)16-27(2)15-18-9-5-3-6-10-18/h3-14,28H,15-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.059 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.39099	SlogP: 5.86392	Reactive groups: 0

Topological Properties
Globularity: 0.303444	Sterimol/B1: 2.40867	Sterimol/B2: 2.41068	Sterimol/B3: 7.17089
Sterimol/B4: 11.0882	Sterimol/L: 14.3369

Surface and Volume Properties
Accessible surface: 647.999	Positive charged surface: 398.627	Negative charged surface: 245.202	Volume: 394
Hydrophobic surface: 568.894	Hydrophilic surface: 79.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00994283
CHEMDIV-ZINC05182736