MMsINC Database Search


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MMsINC code: MMs03158744

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(CCCC)CCCNC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C18H28N2O3/c1-3-5-13-23-14-6-12-19-18(22)15-8-10-16(11-9-15)20-17(21)7-4-2/h8-11H,3-7,12-14H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5466 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.84606	SlogP: 3.3618	Reactive groups: 0

Topological Properties
Globularity: 0.00989349	Sterimol/B1: 2.19699	Sterimol/B2: 2.86909	Sterimol/B3: 3.02831
Sterimol/B4: 5.90182	Sterimol/L: 25.2739

Surface and Volume Properties
Accessible surface: 683.925	Positive charged surface: 499.109	Negative charged surface: 184.815	Volume: 336.375
Hydrophobic surface: 544.245	Hydrophilic surface: 139.68

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

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.