MMsINC Database Search


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MMsINC code: MMs00100811

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C1CCCN(C1)CCC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-22-17(21)14-7-6-11-19(13-14)12-10-16(20)18-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5489 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.41102	SlogP: 2.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0327487	Sterimol/B1: 2.8082	Sterimol/B2: 2.95091	Sterimol/B3: 3.88733
Sterimol/B4: 5.53072	Sterimol/L: 20.4776

Surface and Volume Properties
Accessible surface: 601.44	Positive charged surface: 433.544	Negative charged surface: 167.896	Volume: 307.5
Hydrophobic surface: 501.253	Hydrophilic surface: 100.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00100812
ASINEX-ZINC00256544