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MMsINC code: MMs01186223

Type: Ionized
Formula: C₁₇H₂₂N₃O₄-

SMILES:

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

InChI:

InChI=1/C17H23N3O4/c1-11(2)9-20-14-5-4-12(17(22)23)8-13(14)19-15(20)6-7-18-16(21)10-24-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8579 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.84125	SlogP: 0.62727	Reactive groups: 0

Topological Properties
Globularity: 0.0455006	Sterimol/B1: 2.23315	Sterimol/B2: 3.07435	Sterimol/B3: 3.8907
Sterimol/B4: 8.44195	Sterimol/L: 18.7448

Surface and Volume Properties
Accessible surface: 592.299	Positive charged surface: 408.012	Negative charged surface: 184.287	Volume: 320.875
Hydrophobic surface: 399.184	Hydrophilic surface: 193.115

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

MMs01186222
COMGENEX-ZINC06690724