MMsINC Database Search


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MMsINC code: MMs00767158

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(NCC[NH+](C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-19(2)13-12-18-17(20)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5639 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.83089	SlogP: 1.2279	Reactive groups: 0

Topological Properties
Globularity: 0.103278	Sterimol/B1: 2.53554	Sterimol/B2: 4.6022	Sterimol/B3: 5.46722
Sterimol/B4: 6.78488	Sterimol/L: 14.0139

Surface and Volume Properties
Accessible surface: 543.102	Positive charged surface: 387.334	Negative charged surface: 154.031	Volume: 290.25
Hydrophobic surface: 455.527	Hydrophilic surface: 87.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs00767157
CHEMBRIDGE-ZINC04272399