MMsINC Database Search


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MMsINC code: MMs01617516

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

o1c2c(nc1/C(=C/c1ccc(cc1)C)/C(=O)c1ccc(OC(C)C)cc1)cccc2

InChI:

InChI=1/C26H23NO3/c1-17(2)29-21-14-12-20(13-15-21)25(28)22(16-19-10-8-18(3)9-11-19)26-27-23-6-4-5-7-24(23)30-26/h4-17H,1-3H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.174 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -7.38155	SlogP: 6.34692	Reactive groups: 1

Topological Properties
Globularity: 0.0532239	Sterimol/B1: 2.33758	Sterimol/B2: 3.21474	Sterimol/B3: 4.15567
Sterimol/B4: 12.8829	Sterimol/L: 16.5601

Surface and Volume Properties
Accessible surface: 703.542	Positive charged surface: 409.702	Negative charged surface: 293.84	Volume: 395.375
Hydrophobic surface: 601.881	Hydrophilic surface: 101.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.