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PUBCHEM-ZINC05298597

MMsINC code: MMs03235301

Type: Ionized
Formula: C₁₉H₂₃N₂O₃-

SMILES:

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

InChI:

InChI=1/C19H24N2O3/c1-3-5-10-15-18-13(12-8-6-7-9-14(12)20-18)11-16(19(23)24)21(15)17(22)4-2/h6-9,15-16,20H,3-5,10-11H2,1-2H3,(H,23,24)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.07655	SlogP: 2.40787	Reactive groups: 0

Topological Properties
Globularity: 0.238331	Sterimol/B1: 2.53856	Sterimol/B2: 4.07041	Sterimol/B3: 4.94557
Sterimol/B4: 9.0761	Sterimol/L: 14.9165

Surface and Volume Properties
Accessible surface: 573.755	Positive charged surface: 355.855	Negative charged surface: 212.404	Volume: 324.375
Hydrophobic surface: 424.387	Hydrophilic surface: 149.368

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

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Parent related molecule:

MMs03235300
PUBCHEM-ZINC05298597