MMsINC Database Search


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MMsINC code: MMs02273028

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O=C([O-])C([NH3+])CCCC[NH2+]Cc1ccccc1

InChI:

InChI=1/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5297 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.62956	SlogP: -1.4529	Reactive groups: 0

Topological Properties
Globularity: 0.0511187	Sterimol/B1: 2.61072	Sterimol/B2: 3.81175	Sterimol/B3: 4.03864
Sterimol/B4: 4.37275	Sterimol/L: 17.3198

Surface and Volume Properties
Accessible surface: 515.544	Positive charged surface: 359.415	Negative charged surface: 156.129	Volume: 250
Hydrophobic surface: 342.519	Hydrophilic surface: 173.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 1

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:

MMs02273027
NCID-ZINC01626579