MMsINC Database Search


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MMsINC code: MMs00867474

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CCOCCOc1ccccc1N)c1ccccc1N

InChI:

InChI=1/C16H20N2O3/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18/h1-8H,9-12,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.863 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.86438	SlogP: 2.3254	Reactive groups: 0

Topological Properties
Globularity: 0.144731	Sterimol/B1: 2.18106	Sterimol/B2: 4.0952	Sterimol/B3: 4.8109
Sterimol/B4: 6.47029	Sterimol/L: 16.1803

Surface and Volume Properties
Accessible surface: 587.273	Positive charged surface: 418.413	Negative charged surface: 168.86	Volume: 288.75
Hydrophobic surface: 468.249	Hydrophilic surface: 119.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.