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MMsINC code: MMs03689264

Type: Tautomer
Formula: C₁₇H₂₁N₃O₄

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N\CCCO)/CC

InChI:

InChI=1/C17H21N3O4/c1-3-13(18-9-4-10-21)14-15(22)19-17(24)20(16(14)23)12-7-5-11(2)6-8-12/h5-8,21,23H,3-4,9-10H2,1-2H3,(H,19,22,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.577 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.2122	SlogP: 2.05422	Reactive groups: 0

Topological Properties
Globularity: 0.0984724	Sterimol/B1: 2.38409	Sterimol/B2: 4.47351	Sterimol/B3: 4.8341
Sterimol/B4: 6.14327	Sterimol/L: 18.1666

Surface and Volume Properties
Accessible surface: 599.438	Positive charged surface: 392.961	Negative charged surface: 206.477	Volume: 313
Hydrophobic surface: 389.465	Hydrophilic surface: 209.973

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

MMs03689263
PUBCHEM-ZINC06365254