MMsINC Database Search


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MMsINC code: MMs01240345

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(\C(=O)Nc1ncccc1)/C#N

InChI:

InChI=1/C22H17N3O2/c23-15-19(22(26)25-21-8-4-5-13-24-21)14-17-9-11-20(12-10-17)27-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,24,25,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.523 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.11905	SlogP: 4.47268	Reactive groups: 0

Topological Properties
Globularity: 0.0204446	Sterimol/B1: 3.42368	Sterimol/B2: 3.54958	Sterimol/B3: 3.57047
Sterimol/B4: 5.15346	Sterimol/L: 22.5342

Surface and Volume Properties
Accessible surface: 653.228	Positive charged surface: 372.261	Negative charged surface: 280.967	Volume: 346.25
Hydrophobic surface: 535.108	Hydrophilic surface: 118.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.