MMsINC Database Search


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MMsINC code: MMs03232552

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C18H26N2O4/c1-12(2)10-16(18(23)24-4)20-17(22)15(19-13(3)21)11-14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3,(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)=99.3307 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.74	SlogP: 1.43767	Reactive groups: 0

Topological Properties
Globularity: 0.0962251	Sterimol/B1: 2.44605	Sterimol/B2: 3.18462	Sterimol/B3: 5.518
Sterimol/B4: 7.94163	Sterimol/L: 15.9107

Surface and Volume Properties
Accessible surface: 611.264	Positive charged surface: 419.092	Negative charged surface: 192.172	Volume: 336.375
Hydrophobic surface: 491.717	Hydrophilic surface: 119.547

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.