MMsINC Database Search


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MMsINC code: MMs01683506

Type: Tautomer
Formula: C₂₃H₂₆N₂O₃

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)N1CCN(CC1)CCC

InChI:

InChI=1/C23H26N2O3/c1-2-12-24-13-15-25(16-14-24)23(26)22-20(17-27-18-8-4-3-5-9-18)19-10-6-7-11-21(19)28-22/h3-11H,2,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.578 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.41726	SlogP: 4.446	Reactive groups: 0

Topological Properties
Globularity: 0.047463	Sterimol/B1: 3.13085	Sterimol/B2: 4.38219	Sterimol/B3: 4.76645
Sterimol/B4: 8.3027	Sterimol/L: 18.7975

Surface and Volume Properties
Accessible surface: 682.655	Positive charged surface: 466.524	Negative charged surface: 209.878	Volume: 377
Hydrophobic surface: 628.556	Hydrophilic surface: 54.099

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01683505
ENAMINE-ZINC06602346