MMsINC Database Search


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MMsINC code: MMs00702178

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C/Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H19N3O5/c1-3-29-20(27)14-6-8-15(9-7-14)22-12-17-18(25)23-21(28)24(19(17)26)16-10-4-13(2)5-11-16/h4-12,22H,3H2,1-2H3,(H,23,25,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9946 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -5.30148	SlogP: 2.75052	Reactive groups: 0

Topological Properties
Globularity: 0.0178467	Sterimol/B1: 3.45665	Sterimol/B2: 3.54091	Sterimol/B3: 5.20027
Sterimol/B4: 5.58431	Sterimol/L: 21.7769

Surface and Volume Properties
Accessible surface: 678.639	Positive charged surface: 392.002	Negative charged surface: 286.637	Volume: 359.875
Hydrophobic surface: 477.632	Hydrophilic surface: 201.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.