MMsINC Database Search


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MMsINC code: MMs00823423

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCC)c1ccccc1\C=N\Nc1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C21H23N3O2/c1-4-11-26-21-8-6-5-7-16(21)14-22-24-20-12-15(2)23-19-10-9-17(25-3)13-18(19)20/h5-10,12-14H,4,11H2,1-3H3,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.534 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.53858	SlogP: 4.78662	Reactive groups: 0

Topological Properties
Globularity: 0.00966829	Sterimol/B1: 2.37593	Sterimol/B2: 2.37731	Sterimol/B3: 2.51726
Sterimol/B4: 9.76666	Sterimol/L: 17.2154

Surface and Volume Properties
Accessible surface: 614.211	Positive charged surface: 414.638	Negative charged surface: 194.037	Volume: 353.125
Hydrophobic surface: 528.924	Hydrophilic surface: 85.287

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.