MMsINC Database Search


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MMsINC code: MMs01645834

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(CC(=O)NCC(C)C)c1ccc(NC(=O)CCC)cc1C(=O)C

InChI:

InChI=1/C18H26N2O4/c1-5-6-17(22)20-14-7-8-16(15(9-14)13(4)21)24-11-18(23)19-10-12(2)3/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1487 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.57729	SlogP: 2.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0178066	Sterimol/B1: 2.99165	Sterimol/B2: 3.21444	Sterimol/B3: 3.38382
Sterimol/B4: 6.7712	Sterimol/L: 21.7204

Surface and Volume Properties
Accessible surface: 658.715	Positive charged surface: 462.945	Negative charged surface: 195.77	Volume: 338.625
Hydrophobic surface: 473.634	Hydrophilic surface: 185.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.