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MMsINC code: MMs00838589

Type: Ionized
Formula: C₁₇H₁₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N1CC(CCC1)C

InChI:

InChI=1/C17H20N2O3/c1-11-5-4-8-19(10-11)15(20)9-13-12-6-2-3-7-14(12)18-16(13)17(21)22/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0113 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.11508	SlogP: 1.33237	Reactive groups: 0

Topological Properties
Globularity: 0.105366	Sterimol/B1: 2.43503	Sterimol/B2: 4.20498	Sterimol/B3: 5.89999
Sterimol/B4: 6.68952	Sterimol/L: 14.899

Surface and Volume Properties
Accessible surface: 534.404	Positive charged surface: 337.313	Negative charged surface: 193.35	Volume: 290.25
Hydrophobic surface: 390.136	Hydrophilic surface: 144.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00838588
CHEMDIV-ZINC00201519