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MMsINC code: MMs00469092

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC2C1N(CC2)C(=O)CCC(O)=O

InChI:

InChI=1/C17H19N3O5/c21-13(6-7-14(22)23)19-9-8-12-15(19)16(24)20(17(25)18-12)10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,18,25)(H,22,23)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8741 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -1.97926	SlogP: 0.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0593964	Sterimol/B1: 2.6964	Sterimol/B2: 2.95674	Sterimol/B3: 4.34227
Sterimol/B4: 7.95663	Sterimol/L: 17.0172

Surface and Volume Properties
Accessible surface: 574.739	Positive charged surface: 369.796	Negative charged surface: 204.943	Volume: 311.25
Hydrophobic surface: 368.11	Hydrophilic surface: 206.629

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00469093
AURORAFEINCHEMIE-ZINC04260750