MMsINC Database Search


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MMsINC code: MMs03106716

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1-c1nc(NCc2ccccc2OC)ccn1

InChI:

InChI=1/C19H19N3O2/c1-23-16-9-5-3-7-14(16)13-21-18-11-12-20-19(22-18)15-8-4-6-10-17(15)24-2/h3-12H,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.753 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.94978	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0837436	Sterimol/B1: 2.40949	Sterimol/B2: 4.20804	Sterimol/B3: 6.14714
Sterimol/B4: 7.10537	Sterimol/L: 16.8951

Surface and Volume Properties
Accessible surface: 603.971	Positive charged surface: 439.916	Negative charged surface: 159.054	Volume: 317.75
Hydrophobic surface: 552.147	Hydrophilic surface: 51.824

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.