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MMsINC code: MMs00841401

Type: Ionized
Formula: C₁₈H₂₅N₂O₃-

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H26N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5182 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.52087	SlogP: 2.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0498792	Sterimol/B1: 2.84515	Sterimol/B2: 3.25846	Sterimol/B3: 4.44033
Sterimol/B4: 6.63355	Sterimol/L: 15.8381

Surface and Volume Properties
Accessible surface: 577.901	Positive charged surface: 394.145	Negative charged surface: 183.757	Volume: 323.375
Hydrophobic surface: 439.605	Hydrophilic surface: 138.296

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:

MMs00841400
CHEMDIV-ZINC00214478