MMsINC Database Search


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MMsINC code: MMs00473410

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CC(CC(C1)C)C)Cc1ccccc1)C

InChI:

InChI=1/C18H26N2O3/c1-13-9-14(2)12-20(11-13)18(22)19-16(17(21)23-3)10-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3,(H,19,22)/t13-,14+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4781 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.89357	SlogP: 2.45817	Reactive groups: 0

Topological Properties
Globularity: 0.191701	Sterimol/B1: 2.2126	Sterimol/B2: 5.5096	Sterimol/B3: 6.92984
Sterimol/B4: 7.4125	Sterimol/L: 13.5101

Surface and Volume Properties
Accessible surface: 592.978	Positive charged surface: 423.051	Negative charged surface: 169.928	Volume: 327.875
Hydrophobic surface: 494.424	Hydrophilic surface: 98.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.