MMsINC Database Search


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MMsINC code: MMs00843087

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C1CC(=O)N(C1)C1CCCC1

InChI:

InChI=1/C18H24N2O3/c1-23-16-9-5-2-6-13(16)11-19-18(22)14-10-17(21)20(12-14)15-7-3-4-8-15/h2,5-6,9,14-15H,3-4,7-8,10-12H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7689 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.39113	SlogP: 2.3689	Reactive groups: 0

Topological Properties
Globularity: 0.0824051	Sterimol/B1: 2.25998	Sterimol/B2: 3.04511	Sterimol/B3: 5.08929
Sterimol/B4: 7.19506	Sterimol/L: 16.8239

Surface and Volume Properties
Accessible surface: 576.216	Positive charged surface: 412.842	Negative charged surface: 163.375	Volume: 316.375
Hydrophobic surface: 497.798	Hydrophilic surface: 78.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.