MMsINC Database Search


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MMsINC code: MMs00701211

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1C)cc(NC(=O)c1ccc(OCCCC)cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.449 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.23904	SlogP: 6.23442	Reactive groups: 0

Topological Properties
Globularity: 0.0233853	Sterimol/B1: 3.11001	Sterimol/B2: 3.75191	Sterimol/B3: 4.54886
Sterimol/B4: 5.7108	Sterimol/L: 24.9569

Surface and Volume Properties
Accessible surface: 732.964	Positive charged surface: 449.464	Negative charged surface: 283.5	Volume: 394.375
Hydrophobic surface: 637.024	Hydrophilic surface: 95.94

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.