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MMsINC code: MMs01879217

Type: Ionized
Formula: C₁₇H₂₁N₂O₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O3/c1-11(2)9-15(17(21)22)19-16(20)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4066 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.58001	SlogP: 1.38127	Reactive groups: 0

Topological Properties
Globularity: 0.0705621	Sterimol/B1: 2.12385	Sterimol/B2: 4.01105	Sterimol/B3: 5.64203
Sterimol/B4: 5.78827	Sterimol/L: 16.4734

Surface and Volume Properties
Accessible surface: 575.456	Positive charged surface: 347.269	Negative charged surface: 223.442	Volume: 299.375
Hydrophobic surface: 379.746	Hydrophilic surface: 195.71

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

MMs01879216
IBS-ZINC04084527