MMsINC Database Search


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MMsINC code: MMs00983864

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1ccc(cc1)CCCC)C=CC=C2

InChI:

InChI=1/C19H19N3O2/c1-2-3-6-14-8-10-15(11-9-14)21-18(23)16-13-20-17-7-4-5-12-22(17)19(16)24/h4-5,7-13H,2-3,6H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6658 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.51344	SlogP: 3.17577	Reactive groups: 0

Topological Properties
Globularity: 0.019365	Sterimol/B1: 2.31746	Sterimol/B2: 3.62978	Sterimol/B3: 4.52222
Sterimol/B4: 5.07754	Sterimol/L: 20.6861

Surface and Volume Properties
Accessible surface: 592.723	Positive charged surface: 376.483	Negative charged surface: 216.24	Volume: 314.5
Hydrophobic surface: 484.456	Hydrophilic surface: 108.267

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.