MMsINC Database Search


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MMsINC code: MMs00639834

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3cccc(C)c3C)cc1)cc(cc2)CC

InChI:

InChI=1/C25H24N2O3/c1-4-18-8-13-23-21(14-18)27-25(30-23)19-9-11-20(12-10-19)26-24(28)15-29-22-7-5-6-16(2)17(22)3/h5-14H,4,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.994 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.37089	SlogP: 5.69151	Reactive groups: 0

Topological Properties
Globularity: 0.00906328	Sterimol/B1: 2.34484	Sterimol/B2: 3.54591	Sterimol/B3: 4.21464
Sterimol/B4: 4.88389	Sterimol/L: 24.7176

Surface and Volume Properties
Accessible surface: 728.797	Positive charged surface: 453.993	Negative charged surface: 274.803	Volume: 396.125
Hydrophobic surface: 619.895	Hydrophilic surface: 108.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.