MMsINC Database Search


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MMsINC code: MMs03641336

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H26N2O3/c1-13(2)12-23-18(22)20-11-7-10-16(20)17(21)19-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9053 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.28475	SlogP: 3.2163	Reactive groups: 0

Topological Properties
Globularity: 0.0713332	Sterimol/B1: 3.12104	Sterimol/B2: 4.80484	Sterimol/B3: 4.89565
Sterimol/B4: 6.46836	Sterimol/L: 17.214

Surface and Volume Properties
Accessible surface: 620.726	Positive charged surface: 424.405	Negative charged surface: 196.32	Volume: 329.125
Hydrophobic surface: 510.456	Hydrophilic surface: 110.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.