MMsINC Database Search


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MMsINC code: MMs00260033

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(CC)c1ccccc1CN1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C17H24N2O4/c1-3-22-15-8-6-5-7-13(15)12-19-10-9-18-17(21)14(19)11-16(20)23-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0108 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.57263	SlogP: 1.6053	Reactive groups: 1

Topological Properties
Globularity: 0.108649	Sterimol/B1: 3.23508	Sterimol/B2: 4.35916	Sterimol/B3: 4.52529
Sterimol/B4: 6.88193	Sterimol/L: 15.8244

Surface and Volume Properties
Accessible surface: 571.994	Positive charged surface: 405.053	Negative charged surface: 166.941	Volume: 315.75
Hydrophobic surface: 436.713	Hydrophilic surface: 135.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00260034
ASINEX-ZINC01926520