MMsINC Database Search


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MMsINC code: MMs02736003

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C)=O

InChI:

InChI=1/C23H26N2O3/c1-15-10-11-19(16(2)12-15)25-21(14-20(24-25)23(3,4)5)28-22(26)17-8-7-9-18(13-17)27-6/h7-14H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.685 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.56758	SlogP: 5.01444	Reactive groups: 0

Topological Properties
Globularity: 0.0667099	Sterimol/B1: 1.969	Sterimol/B2: 3.54071	Sterimol/B3: 4.37276
Sterimol/B4: 12.424	Sterimol/L: 16.6152

Surface and Volume Properties
Accessible surface: 674.788	Positive charged surface: 432.711	Negative charged surface: 242.077	Volume: 383.875
Hydrophobic surface: 583.645	Hydrophilic surface: 91.143

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.