MMsINC Database Search


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MMsINC code: MMs01028977

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.825 kcal/mol

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

Topological Properties
Globularity: 0.0668652	Sterimol/B1: 3.18558	Sterimol/B2: 4.47399	Sterimol/B3: 4.89415
Sterimol/B4: 5.00408	Sterimol/L: 18.7415

Surface and Volume Properties
Accessible surface: 609.724	Positive charged surface: 423.624	Negative charged surface: 186.1	Volume: 330.75
Hydrophobic surface: 455.588	Hydrophilic surface: 154.136

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.