MMsINC Database Search


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MMsINC code: MMs03281753

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1cc(-c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C22H17N3O4/c1-13(26)29-16-9-6-14(7-10-16)22(28)23-15-8-11-20(27)17(12-15)21-24-18-4-2-3-5-19(18)25-21/h2-12,27H,1H3,(H,23,28)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.807 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -6.4518	SlogP: 4.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0117833	Sterimol/B1: 2.2763	Sterimol/B2: 3.66804	Sterimol/B3: 4.40016
Sterimol/B4: 7.84401	Sterimol/L: 20.5914

Surface and Volume Properties
Accessible surface: 669.955	Positive charged surface: 373.044	Negative charged surface: 296.912	Volume: 353
Hydrophobic surface: 522.097	Hydrophilic surface: 147.858

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Ions/Tautomers related molecules: no related molecules available.