MMsINC Database Search


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MMsINC code: MMs02665191

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C(\c1ccccc1)/c1ncccc1

InChI:

InChI=1/C21H19N3O2/c1-2-26-18-13-11-17(12-14-18)21(25)24-23-20(16-8-4-3-5-9-16)19-10-6-7-15-22-19/h3-15H,2H2,1H3,(H,24,25)/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.451 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.87722	SlogP: 3.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0169778	Sterimol/B1: 3.08407	Sterimol/B2: 3.3394	Sterimol/B3: 5.59349
Sterimol/B4: 5.87219	Sterimol/L: 19.2002

Surface and Volume Properties
Accessible surface: 635.946	Positive charged surface: 379.29	Negative charged surface: 256.656	Volume: 339.125
Hydrophobic surface: 540.875	Hydrophilic surface: 95.071

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.