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ENAMINE-ZINC06292568

MMsINC code: MMs01660592

Type: Tautomer
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)C(C(=N)C)C#N

InChI:

InChI=1/C22H21N3O4/c1-15(24)18(13-23)20(26)14-29-22(28)19(12-16-8-4-2-5-9-16)25-21(27)17-10-6-3-7-11-17/h2-11,18-19,24H,12,14H2,1H3,(H,25,27)/b24-15-/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.977 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.77322	SlogP: 2.31942	Reactive groups: 1

Topological Properties
Globularity: 0.0510659	Sterimol/B1: 2.25097	Sterimol/B2: 5.56235	Sterimol/B3: 5.80126
Sterimol/B4: 6.25414	Sterimol/L: 18.4347

Surface and Volume Properties
Accessible surface: 676.409	Positive charged surface: 374.822	Negative charged surface: 301.586	Volume: 374.875
Hydrophobic surface: 487.928	Hydrophilic surface: 188.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01660590
ENAMINE-ZINC06292568