MMsINC Database Search


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MMsINC code: MMs00284676

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(Cc1ccccc1)C(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO3/c27-23(29-19-20-11-4-1-5-12-20)17-10-18-26-25(28)24(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,24H,10,17-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2154 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.4947	SlogP: 4.7247	Reactive groups: 1

Topological Properties
Globularity: 0.049542	Sterimol/B1: 3.42219	Sterimol/B2: 3.88472	Sterimol/B3: 4.49758
Sterimol/B4: 7.06357	Sterimol/L: 21.4988

Surface and Volume Properties
Accessible surface: 735.178	Positive charged surface: 442.018	Negative charged surface: 293.16	Volume: 395.625
Hydrophobic surface: 660.036	Hydrophilic surface: 75.142

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.