MMsINC Database Search


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MMsINC code: MMs01751435

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ncc2cc(OCC)c(OCC)cc2c1

InChI:

InChI=1/C17H22N2O3/c1-3-21-15-9-13-11-17(19-5-7-20-8-6-19)18-12-14(13)10-16(15)22-4-2/h9-12H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.977 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.28995	SlogP: 2.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0258037	Sterimol/B1: 2.53471	Sterimol/B2: 2.79962	Sterimol/B3: 3.32201
Sterimol/B4: 9.12501	Sterimol/L: 15.7835

Surface and Volume Properties
Accessible surface: 579.68	Positive charged surface: 458.744	Negative charged surface: 109.865	Volume: 299.625
Hydrophobic surface: 486.14	Hydrophilic surface: 93.54

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: no related molecules available.