MMsINC Database Search


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MMsINC code: MMs02841297

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

O(C(=O)NC)c1cc(ccc1OC)C([NH+](C)C)C

InChI:

InChI=1/C13H20N2O3/c1-9(15(3)4)10-6-7-11(17-5)12(8-10)18-13(16)14-2/h6-9H,1-5H3,(H,14,16)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4034 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.79691	SlogP: 0.7144	Reactive groups: 0

Topological Properties
Globularity: 0.123368	Sterimol/B1: 2.15241	Sterimol/B2: 4.35519	Sterimol/B3: 5.9252
Sterimol/B4: 6.22133	Sterimol/L: 14.1528

Surface and Volume Properties
Accessible surface: 520.541	Positive charged surface: 440.769	Negative charged surface: 79.7722	Volume: 262.875
Hydrophobic surface: 385.188	Hydrophilic surface: 135.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02841296
PUBCHEM-ZINC01998803