MMsINC Database Search


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MMsINC code: MMs00783913

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O1CCCC1C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C17H24N2O2/c20-17(16-7-4-12-21-16)18-15-8-10-19(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4462 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.6763	SlogP: 2.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0699559	Sterimol/B1: 2.40875	Sterimol/B2: 3.46962	Sterimol/B3: 3.87455
Sterimol/B4: 6.9462	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 560.78	Positive charged surface: 411.326	Negative charged surface: 149.454	Volume: 296.125
Hydrophobic surface: 499.092	Hydrophilic surface: 61.688

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

MMs00783914
CHEMBRIDGE-ZINC04750441