MMsINC Database Search


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MMsINC code: MMs00902206

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)N(Cc1ccccc1)C)c1ncccc1

InChI:

InChI=1/C22H17N3O3/c1-24(14-15-7-3-2-4-8-15)20(26)16-10-11-17-18(13-16)22(28)25(21(17)27)19-9-5-6-12-23-19/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.691 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -4.61975	SlogP: 3.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0402185	Sterimol/B1: 2.89018	Sterimol/B2: 3.41566	Sterimol/B3: 4.41158
Sterimol/B4: 7.0841	Sterimol/L: 18.6456

Surface and Volume Properties
Accessible surface: 610.197	Positive charged surface: 369.397	Negative charged surface: 240.8	Volume: 349
Hydrophobic surface: 490.531	Hydrophilic surface: 119.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.