MMsINC Database Search


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MMsINC code: MMs00579440

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(CCCC)c1ccc(OCCNC(=O)C2NC(=O)CC2)cc1

InChI:

InChI=1/C17H24N2O4/c1-2-3-11-22-13-4-6-14(7-5-13)23-12-10-18-17(21)15-8-9-16(20)19-15/h4-7,15H,2-3,8-12H2,1H3,(H,18,21)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4553 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.10751	SlogP: 1.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0383205	Sterimol/B1: 2.78676	Sterimol/B2: 3.29064	Sterimol/B3: 4.37649
Sterimol/B4: 5.34154	Sterimol/L: 21.9157

Surface and Volume Properties
Accessible surface: 638.052	Positive charged surface: 445.467	Negative charged surface: 192.584	Volume: 317.25
Hydrophobic surface: 485.199	Hydrophilic surface: 152.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.