MMsINC Database Search


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MMsINC code: MMs02353049

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCCNCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2O/c19-16(15-9-5-2-6-10-15)18-12-11-17-13-14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3811 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.06585	SlogP: 2.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0357411	Sterimol/B1: 3.35351	Sterimol/B2: 3.61379	Sterimol/B3: 3.65446
Sterimol/B4: 4.54043	Sterimol/L: 18.6466

Surface and Volume Properties
Accessible surface: 542.969	Positive charged surface: 331.962	Negative charged surface: 211.007	Volume: 267.375
Hydrophobic surface: 477.406	Hydrophilic surface: 65.563

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

MMs02353050
NCID-ZINC01729973