MMsINC Database Search


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MMsINC code: MMs03316178

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H25NO3/c1-2-29(25-19-11-17-21-12-9-10-18-24(21)25)26(30)20-32-28(31)27(22-13-5-3-6-14-22)23-15-7-4-8-16-23/h3-19,27H,2,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.089 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -7.56607	SlogP: 5.568	Reactive groups: 0

Topological Properties
Globularity: 0.118764	Sterimol/B1: 2.19566	Sterimol/B2: 2.69399	Sterimol/B3: 6.86283
Sterimol/B4: 8.5086	Sterimol/L: 18.2931

Surface and Volume Properties
Accessible surface: 732.766	Positive charged surface: 407.783	Negative charged surface: 317.492	Volume: 423.375
Hydrophobic surface: 659.711	Hydrophilic surface: 73.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.