MMsINC Database Search


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MMsINC code: MMs03126245

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NCCCOC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7867 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.69277	SlogP: 2.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0342512	Sterimol/B1: 2.37413	Sterimol/B2: 3.8692	Sterimol/B3: 4.73794
Sterimol/B4: 5.59388	Sterimol/L: 21.0715

Surface and Volume Properties
Accessible surface: 643.881	Positive charged surface: 493.232	Negative charged surface: 150.649	Volume: 334
Hydrophobic surface: 530.48	Hydrophilic surface: 113.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03126246
PUBCHEM-ZINC04498277