MMsINC Database Search


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MMsINC code: MMs02330888

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

Oc1c(CN(C2CCCCC2)C2CCCCC2)c(O)ccc1C(=O)C

InChI:

InChI=1/C21H31NO3/c1-15(23)18-12-13-20(24)19(21(18)25)14-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h12-13,16-17,24-25H,2-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.735 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -3.78698	SlogP: 5.0342	Reactive groups: 0

Topological Properties
Globularity: 0.164286	Sterimol/B1: 2.5346	Sterimol/B2: 2.85903	Sterimol/B3: 5.22547
Sterimol/B4: 9.0459	Sterimol/L: 14.3853

Surface and Volume Properties
Accessible surface: 575.049	Positive charged surface: 416.102	Negative charged surface: 158.947	Volume: 349.25
Hydrophobic surface: 489.456	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02330889
NCID-ZINC01701308