MMsINC Database Search


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MMsINC code: MMs00807313

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(CCOCCN1CCN(CC1)C)c1ccccc1C(=O)CC

InChI:

InChI=1/C18H28N2O3/c1-3-17(21)16-6-4-5-7-18(16)23-15-14-22-13-12-20-10-8-19(2)9-11-20/h4-7H,3,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.584 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.03656	SlogP: 1.9221	Reactive groups: 0

Topological Properties
Globularity: 0.145695	Sterimol/B1: 2.10926	Sterimol/B2: 3.76126	Sterimol/B3: 5.13562
Sterimol/B4: 9.09829	Sterimol/L: 16.0006

Surface and Volume Properties
Accessible surface: 635.685	Positive charged surface: 526.516	Negative charged surface: 109.169	Volume: 333.75
Hydrophobic surface: 584.092	Hydrophilic surface: 51.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00807314
CHEMBRIDGE-ZINC04869906