MMsINC Database Search


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MMsINC code: MMs01142163

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NC1CC1)CCCOC

InChI:

InChI=1/C17H26N2O4/c1-12-11-15(13(2)23-12)17(21)19(8-4-10-22-3)9-7-16(20)18-14-5-6-14/h11,14H,4-10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6717 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.60173	SlogP: 2.04384	Reactive groups: 0

Topological Properties
Globularity: 0.150991	Sterimol/B1: 2.2947	Sterimol/B2: 2.40942	Sterimol/B3: 6.7553
Sterimol/B4: 10.3446	Sterimol/L: 16.7969

Surface and Volume Properties
Accessible surface: 638.971	Positive charged surface: 453.15	Negative charged surface: 185.821	Volume: 330.625
Hydrophobic surface: 508.077	Hydrophilic surface: 130.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.