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COMGENEX-ZINC06711136

MMsINC code: MMs01191260

Type: Ionized
Formula: C₁₉H₂₄N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-])C1CCC1

InChI:

InChI=1/C19H25N3O3/c1-12(2)11-22-16-7-6-14(19(24)25)10-15(16)21-17(22)8-9-20-18(23)13-4-3-5-13/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6377 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.52269	SlogP: 1.78097	Reactive groups: 0

Topological Properties
Globularity: 0.0573031	Sterimol/B1: 2.57039	Sterimol/B2: 2.57176	Sterimol/B3: 4.57787
Sterimol/B4: 7.78761	Sterimol/L: 18.1039

Surface and Volume Properties
Accessible surface: 610.84	Positive charged surface: 267.826	Negative charged surface: 177.494	Volume: 342.5
Hydrophobic surface: 432.507	Hydrophilic surface: 178.333

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

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:

MMs01191259
COMGENEX-ZINC06711136