MMsINC Database Search


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MMsINC code: MMs03022075

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OC(=O)CCC(N(CCC)CCC)C(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C18H26N2O4/c1-3-12-20(13-4-2)15(10-11-16(21)22)18(24)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,21,22)(H,19,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.363 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.9537	SlogP: 2.2984	Reactive groups: 0

Topological Properties
Globularity: 0.228206	Sterimol/B1: 2.03409	Sterimol/B2: 5.21063	Sterimol/B3: 7.01333
Sterimol/B4: 8.11126	Sterimol/L: 15.8123

Surface and Volume Properties
Accessible surface: 626.803	Positive charged surface: 395.026	Negative charged surface: 231.777	Volume: 334.5
Hydrophobic surface: 430.338	Hydrophilic surface: 196.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.