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MMsINC code: MMs00900548

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

Oc1ccccc1CNCCCNCc1ccccc1O

InChI:

InChI=1/C17H22N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,18-21H,5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8929 kcal/mol

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

Topological Properties
Globularity: 0.0555513	Sterimol/B1: 2.49431	Sterimol/B2: 3.02062	Sterimol/B3: 4.5637
Sterimol/B4: 5.04009	Sterimol/L: 18.8859

Surface and Volume Properties
Accessible surface: 591.302	Positive charged surface: 397.932	Negative charged surface: 193.37	Volume: 299.5
Hydrophobic surface: 475.238	Hydrophilic surface: 116.064

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

MMs00900549
CHEMDIV-ZINC02984607