MMsINC Database Search


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MMsINC code: MMs02280070

Type: Ionized
Formula: C₁₃H₂₃N₂O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)C([NH+](C)C)CN

InChI:

InChI=1/C13H22N2O3/c1-15(2)10(8-14)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10H,8,14H2,1-5H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2766 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -1.07444	SlogP: -0.0478	Reactive groups: 0

Topological Properties
Globularity: 0.156047	Sterimol/B1: 2.40603	Sterimol/B2: 5.35543	Sterimol/B3: 5.65738
Sterimol/B4: 6.35501	Sterimol/L: 13.228

Surface and Volume Properties
Accessible surface: 516.227	Positive charged surface: 480.819	Negative charged surface: 35.4082	Volume: 268.25
Hydrophobic surface: 396.783	Hydrophilic surface: 119.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02280069
NCID-ZINC01636906