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MMsINC code: MMs02389230

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)C1Cc2c(N(C1)CC)cccc2

InChI:

InChI=1/C15H20N2O3/c1-3-17-9-12(14(18)16-10(2)15(19)20)8-11-6-4-5-7-13(11)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/p-1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.878 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.33592	SlogP: -0.06023	Reactive groups: 0

Topological Properties
Globularity: 0.0693141	Sterimol/B1: 2.07852	Sterimol/B2: 3.27885	Sterimol/B3: 3.75717
Sterimol/B4: 9.14215	Sterimol/L: 14.3542

Surface and Volume Properties
Accessible surface: 515.826	Positive charged surface: 317.158	Negative charged surface: 198.668	Volume: 270.75
Hydrophobic surface: 357.483	Hydrophilic surface: 158.343

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

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:

MMs02389229
NCID-ZINC04522517