MMsINC Database Search


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MMsINC code: MMs01187008

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1cccc1C(=O)Nc1cc2cc([nH]c2cc1)C(=O)NCCOC

InChI:

InChI=1/C17H17N3O4/c1-23-8-6-18-16(21)14-10-11-9-12(4-5-13(11)20-14)19-17(22)15-3-2-7-24-15/h2-5,7,9-10,20H,6,8H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7433 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.83803	SlogP: 2.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0115499	Sterimol/B1: 2.22767	Sterimol/B2: 2.2614	Sterimol/B3: 3.44433
Sterimol/B4: 6.53739	Sterimol/L: 20.7516

Surface and Volume Properties
Accessible surface: 610.799	Positive charged surface: 382.204	Negative charged surface: 222.761	Volume: 302
Hydrophobic surface: 479.272	Hydrophilic surface: 131.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.