MMsINC Database Search


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MMsINC code: MMs02347806

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)CNCCCNCc1ccc(O)cc1

InChI:

InChI=1/C17H22N2O2/c20-16-6-2-14(3-7-16)12-18-10-1-11-19-13-15-4-8-17(21)9-5-15/h2-9,18-21H,1,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1763 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.13809	SlogP: 2.9001	Reactive groups: 0

Topological Properties
Globularity: 0.0499156	Sterimol/B1: 2.43987	Sterimol/B2: 3.60074	Sterimol/B3: 3.75135
Sterimol/B4: 4.89106	Sterimol/L: 20.6644

Surface and Volume Properties
Accessible surface: 601.603	Positive charged surface: 412.814	Negative charged surface: 188.789	Volume: 298
Hydrophobic surface: 456.202	Hydrophilic surface: 145.401

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02347807
NCID-ZINC01723549