MMsINC Database Search


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MMsINC code: MMs03108630

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C21H19N3O4/c1-2-28-16-10-8-15(9-11-16)23-20(26)21(27)24-22-13-18-17-6-4-3-5-14(17)7-12-19(18)25/h3-13,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.759 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.6602	SlogP: 3.0329	Reactive groups: 0

Topological Properties
Globularity: 0.00685151	Sterimol/B1: 2.73636	Sterimol/B2: 3.07298	Sterimol/B3: 4.29699
Sterimol/B4: 5.75935	Sterimol/L: 23.0188

Surface and Volume Properties
Accessible surface: 669.928	Positive charged surface: 402.361	Negative charged surface: 257.581	Volume: 353.75
Hydrophobic surface: 480.695	Hydrophilic surface: 189.233

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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Ions/Tautomers related molecules: no related molecules available.