MMsINC Database Search


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MMsINC code: MMs00980056

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C23H26N2O3/c1-4-27-21-10-8-18(9-11-21)22-15-19(25-28-22)6-5-7-23(26)24-20-13-16(2)12-17(3)14-20/h8-15H,4-7H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2588 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.01991	SlogP: 5.31851	Reactive groups: 0

Topological Properties
Globularity: 0.0252931	Sterimol/B1: 2.4799	Sterimol/B2: 4.11348	Sterimol/B3: 5.09655
Sterimol/B4: 6.02768	Sterimol/L: 24.4944

Surface and Volume Properties
Accessible surface: 735.395	Positive charged surface: 475.388	Negative charged surface: 260.008	Volume: 383.5
Hydrophobic surface: 640.681	Hydrophilic surface: 94.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.