MMsINC Database Search


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MMsINC code: MMs00891836

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC)C

InChI:

InChI=1/C17H24N2O3/c1-3-13(2)18-16(20)15-10-7-11-19(15)17(21)22-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,18,20)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4592 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.08298	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.086138	Sterimol/B1: 2.23854	Sterimol/B2: 2.27112	Sterimol/B3: 5.29913
Sterimol/B4: 8.24874	Sterimol/L: 16.8385

Surface and Volume Properties
Accessible surface: 603.991	Positive charged surface: 413.014	Negative charged surface: 190.977	Volume: 311
Hydrophobic surface: 507.681	Hydrophilic surface: 96.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.