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MMsINC code: MMs01792046

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C16H18N2O3/c1-3-14(19)18-9(2)15-11(8-13(18)16(20)21)10-6-4-5-7-12(10)17-15/h4-7,9,13,17H,3,8H2,1-2H3,(H,20,21)/p-1/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3579 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.84434	SlogP: 1.23757	Reactive groups: 0

Topological Properties
Globularity: 0.129166	Sterimol/B1: 2.45605	Sterimol/B2: 3.38087	Sterimol/B3: 5.6271
Sterimol/B4: 6.46759	Sterimol/L: 14.5298

Surface and Volume Properties
Accessible surface: 502.862	Positive charged surface: 288.061	Negative charged surface: 209.18	Volume: 272.875
Hydrophobic surface: 344.864	Hydrophilic surface: 157.998

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:

MMs01792045
IBS-ZINC02128524