MMsINC Database Search


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MMsINC code: MMs00286647

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)C(C)(C)C)ccc1)cc(cc2)C

InChI:

InChI=1/C25H24N2O2/c1-16-8-13-22-21(14-16)27-24(29-22)18-6-5-7-20(15-18)26-23(28)17-9-11-19(12-10-17)25(2,3)4/h5-15H,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.001 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -9.16404	SlogP: 6.35302	Reactive groups: 0

Topological Properties
Globularity: 0.0188511	Sterimol/B1: 3.18687	Sterimol/B2: 3.28836	Sterimol/B3: 3.45458
Sterimol/B4: 8.70417	Sterimol/L: 21.0879

Surface and Volume Properties
Accessible surface: 694.317	Positive charged surface: 413.317	Negative charged surface: 281	Volume: 386.5
Hydrophobic surface: 567.57	Hydrophilic surface: 126.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.