MMsINC Database Search


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MMsINC code: MMs00980048

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5952 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.06121	SlogP: 5.26404	Reactive groups: 0

Topological Properties
Globularity: 0.0278104	Sterimol/B1: 2.89463	Sterimol/B2: 3.71116	Sterimol/B3: 3.90071
Sterimol/B4: 5.43768	Sterimol/L: 25.4378

Surface and Volume Properties
Accessible surface: 734.322	Positive charged surface: 476.858	Negative charged surface: 257.464	Volume: 381.25
Hydrophobic surface: 613.292	Hydrophilic surface: 121.03

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.