MMsINC Database Search


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MMsINC code: MMs03106772

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1OC

InChI:

InChI=1/C19H19N3O2/c1-23-17-9-5-3-7-15(17)18-20-16-8-4-2-6-14(16)19(21-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.067 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.40061	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.0634815	Sterimol/B1: 3.57771	Sterimol/B2: 3.57788	Sterimol/B3: 5.57368
Sterimol/B4: 7.08389	Sterimol/L: 13.4496

Surface and Volume Properties
Accessible surface: 570.391	Positive charged surface: 402.043	Negative charged surface: 157.252	Volume: 315.75
Hydrophobic surface: 522.147	Hydrophilic surface: 48.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.