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COMGENEX-ZINC06722894

MMsINC code: MMs01193561

Type: Ionized
Formula: C₁₇H₂₂N₃O₄-

SMILES:

O(CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C

InChI:

InChI=1/C17H23N3O4/c1-4-11(2)20-14-6-5-12(17(22)23)9-13(14)19-15(20)7-8-18-16(21)10-24-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3622 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.96669	SlogP: 0.77137	Reactive groups: 0

Topological Properties
Globularity: 0.0530089	Sterimol/B1: 2.222	Sterimol/B2: 2.60052	Sterimol/B3: 4.4876
Sterimol/B4: 8.50076	Sterimol/L: 18.6058

Surface and Volume Properties
Accessible surface: 598.889	Positive charged surface: 403.927	Negative charged surface: 194.963	Volume: 322.375
Hydrophobic surface: 397.114	Hydrophilic surface: 201.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01193560
COMGENEX-ZINC06722894