MMsINC Database Search


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MMsINC code: MMs01028980

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)NC2CCCC(C)C2C)c1C)CC

InChI:

InChI=1/C18H28N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-9-7-8-10(2)11(14)3/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)/t10-,11+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9171 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.49808	SlogP: 3.36274	Reactive groups: 0

Topological Properties
Globularity: 0.0455558	Sterimol/B1: 2.67737	Sterimol/B2: 4.19056	Sterimol/B3: 4.69524
Sterimol/B4: 5.41663	Sterimol/L: 18.5091

Surface and Volume Properties
Accessible surface: 604.587	Positive charged surface: 421.08	Negative charged surface: 183.507	Volume: 331.25
Hydrophobic surface: 447.214	Hydrophilic surface: 157.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.