MMsINC Database Search


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MMsINC code: MMs02979495

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C18H26N2O4/c1-5-24-18(23)16(12(2)3)20-17(22)15(19-13(4)21)11-14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3,(H,19,21)(H,20,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4059 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.23854	SlogP: 1.43767	Reactive groups: 0

Topological Properties
Globularity: 0.0991355	Sterimol/B1: 2.74473	Sterimol/B2: 5.18024	Sterimol/B3: 5.55618
Sterimol/B4: 6.0048	Sterimol/L: 17.3839

Surface and Volume Properties
Accessible surface: 606.214	Positive charged surface: 399.378	Negative charged surface: 206.836	Volume: 336.625
Hydrophobic surface: 463.409	Hydrophilic surface: 142.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.