MMsINC Database Search


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MMsINC code: MMs00851126

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H19N3O2/c23-18(20-13-7-2-1-3-8-13)15-10-6-12-22-17(15)21-16-11-5-4-9-14(16)19(22)24/h4-6,9-13H,1-3,7-8H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7851 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.66599	SlogP: 3.075	Reactive groups: 0

Topological Properties
Globularity: 0.0346761	Sterimol/B1: 3.28164	Sterimol/B2: 3.38819	Sterimol/B3: 3.50752
Sterimol/B4: 8.13126	Sterimol/L: 16.4315

Surface and Volume Properties
Accessible surface: 563.946	Positive charged surface: 355.103	Negative charged surface: 208.843	Volume: 307.875
Hydrophobic surface: 486.821	Hydrophilic surface: 77.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.