MMsINC Database Search


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MMsINC code: MMs00726011

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H23N3O5/c1-2-25-17(23)13-3-5-14(6-4-13)19-16(22)15(21)18-7-8-20-9-11-24-12-10-20/h3-6H,2,7-12H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.959 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -2.65785	SlogP: 0.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0186295	Sterimol/B1: 2.71257	Sterimol/B2: 3.59263	Sterimol/B3: 3.91498
Sterimol/B4: 3.99044	Sterimol/L: 22.8864

Surface and Volume Properties
Accessible surface: 647.285	Positive charged surface: 477.063	Negative charged surface: 170.222	Volume: 332.375
Hydrophobic surface: 471.382	Hydrophilic surface: 175.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00726012
CHEMBRIDGE-ZINC02846298