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MMsINC code: MMs02348665

Type: Ionized
Formula: C₁₆H₂₂N₂O₂+2

SMILES:

Oc1ccc(cc1)C[NH2+]CC[NH2+]Cc1ccc(O)cc1

InChI:

InChI=1/C16H20N2O2/c19-15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(20)8-4-14/h1-8,17-20H,9-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7177 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -1.88754	SlogP: 0.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0328931	Sterimol/B1: 2.47008	Sterimol/B2: 2.97662	Sterimol/B3: 3.76984
Sterimol/B4: 5.02423	Sterimol/L: 19.7795

Surface and Volume Properties
Accessible surface: 569.977	Positive charged surface: 397.376	Negative charged surface: 172.601	Volume: 288.125
Hydrophobic surface: 409.988	Hydrophilic surface: 159.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02348664
NCID-ZINC01724714