MMsINC Database Search


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MMsINC code: MMs01067689

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(=O)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO3/c1-29-22-14-12-21(13-15-22)24(27)16-17-25(28)26-23(20-10-6-3-7-11-20)18-19-8-4-2-5-9-19/h2-15,23H,16-18H2,1H3,(H,26,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0411 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.27385	SlogP: 4.85377	Reactive groups: 0

Topological Properties
Globularity: 0.0953021	Sterimol/B1: 2.46253	Sterimol/B2: 5.85536	Sterimol/B3: 6.72581
Sterimol/B4: 7.47952	Sterimol/L: 17.6346

Surface and Volume Properties
Accessible surface: 708.688	Positive charged surface: 436.903	Negative charged surface: 271.785	Volume: 392.875
Hydrophobic surface: 641.49	Hydrophilic surface: 67.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.