MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00179650

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C19H19N3O/c1-12-7-6-9-14-16-11-13(2)21-22(16)19(20-18(12)14)15-8-4-5-10-17(15)23-3/h4-11,19-20H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.094 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.22828	SlogP: 4.24344	Reactive groups: 0

Topological Properties
Globularity: 0.248159	Sterimol/B1: 2.86178	Sterimol/B2: 3.17536	Sterimol/B3: 5.72457
Sterimol/B4: 7.79656	Sterimol/L: 13.0724

Surface and Volume Properties
Accessible surface: 541.075	Positive charged surface: 353.4	Negative charged surface: 187.675	Volume: 304.875
Hydrophobic surface: 500.297	Hydrophilic surface: 40.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.