MMsINC Database Search


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MMsINC code: MMs01371282

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C23H19N3O3/c24-14-18-9-6-10-19(13-18)26-22(27)16-29-21-12-5-4-11-20(21)23(28)25-15-17-7-2-1-3-8-17/h1-13H,15-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.547 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.69665	SlogP: 3.77218	Reactive groups: 0

Topological Properties
Globularity: 0.0336	Sterimol/B1: 3.63432	Sterimol/B2: 3.77779	Sterimol/B3: 4.70981
Sterimol/B4: 8.92806	Sterimol/L: 20.1549

Surface and Volume Properties
Accessible surface: 701.134	Positive charged surface: 396.677	Negative charged surface: 304.458	Volume: 373.5
Hydrophobic surface: 538.158	Hydrophilic surface: 162.976

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.