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COMGENEX-ZINC06690649

MMsINC code: MMs01186120

Type: Ionized
Formula: C₂₀H₂₄N₃O₃-

SMILES:

O=C(N1CCCC1c1nc2cc(ccc2n1CC)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C20H25N3O3/c1-2-22-16-10-9-14(20(25)26)12-15(16)21-18(22)17-8-5-11-23(17)19(24)13-6-3-4-7-13/h9-10,12-13,17H,2-8,11H2,1H3,(H,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.01929	SlogP: 2.6353	Reactive groups: 0

Topological Properties
Globularity: 0.243827	Sterimol/B1: 2.38705	Sterimol/B2: 4.32371	Sterimol/B3: 5.74713
Sterimol/B4: 7.83375	Sterimol/L: 16.0926

Surface and Volume Properties
Accessible surface: 605.006	Positive charged surface: 399.058	Negative charged surface: 205.948	Volume: 346.5
Hydrophobic surface: 470.95	Hydrophilic surface: 134.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01186119
COMGENEX-ZINC06690649