MMsINC Database Search


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MMsINC code: MMs02302908

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1CC[NH+](CC)CC

InChI:

InChI=1/C12H18N2O2/c1-3-13(4-2)10-9-11-7-5-6-8-12(11)14(15)16/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8146 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.73806	SlogP: 1.06197	Reactive groups: 0

Topological Properties
Globularity: 0.262952	Sterimol/B1: 2.29848	Sterimol/B2: 2.42567	Sterimol/B3: 6.21372
Sterimol/B4: 6.46265	Sterimol/L: 12.3759

Surface and Volume Properties
Accessible surface: 437.785	Positive charged surface: 283.4	Negative charged surface: 154.385	Volume: 234.375
Hydrophobic surface: 336.51	Hydrophilic surface: 101.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02302907
NCID-ZINC01666785