MMsINC Database Search


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MMsINC code: MMs00800189

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(CCCCN1CCN(CC1)C)c1ccccc1C(=O)CC

InChI:

InChI=1/C18H28N2O2/c1-3-17(21)16-8-4-5-9-18(16)22-15-7-6-10-20-13-11-19(2)12-14-20/h4-5,8-9H,3,6-7,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3882 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.29746	SlogP: 2.6857	Reactive groups: 0

Topological Properties
Globularity: 0.021792	Sterimol/B1: 1.969	Sterimol/B2: 2.87516	Sterimol/B3: 3.43571
Sterimol/B4: 8.71316	Sterimol/L: 18.9672

Surface and Volume Properties
Accessible surface: 620.072	Positive charged surface: 504.86	Negative charged surface: 115.211	Volume: 324.125
Hydrophobic surface: 566.704	Hydrophilic surface: 53.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00800190
CHEMBRIDGE-ZINC04842814