MMsINC Database Search


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MMsINC code: MMs01362103

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C21H25NO3/c23-20(22-17-11-4-2-1-3-5-12-17)15-25-21(24)19-14-8-10-16-9-6-7-13-18(16)19/h6-10,13-14,17H,1-5,11-12,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.909 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -6.31864	SlogP: 4.2257	Reactive groups: 0

Topological Properties
Globularity: 0.036485	Sterimol/B1: 3.46126	Sterimol/B2: 3.64031	Sterimol/B3: 4.08031
Sterimol/B4: 6.11044	Sterimol/L: 18.7236

Surface and Volume Properties
Accessible surface: 620.486	Positive charged surface: 394.516	Negative charged surface: 214.899	Volume: 338.375
Hydrophobic surface: 549.559	Hydrophilic surface: 70.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.