MMsINC Database Search


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MMsINC code: MMs02615903

Type: Neutral
Formula: C₁₉H₂₈N₂O₅

SMILES:

O(C)c1cccc(OC)c1CN1CCC(N(C(=O)CCC(O)=O)C)CC1

InChI:

InChI=1/C19H28N2O5/c1-20(18(22)7-8-19(23)24)14-9-11-21(12-10-14)13-15-16(25-2)5-4-6-17(15)26-3/h4-6,14H,7-13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8156 kcal/mol

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -1.73573	SlogP: 2.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0777553	Sterimol/B1: 2.70147	Sterimol/B2: 4.26686	Sterimol/B3: 5.34738
Sterimol/B4: 7.38503	Sterimol/L: 18.542

Surface and Volume Properties
Accessible surface: 648.433	Positive charged surface: 512.235	Negative charged surface: 136.198	Volume: 355.875
Hydrophobic surface: 512.094	Hydrophilic surface: 136.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.