MMsINC Database Search


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

MMsINC code: MMs03493130

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1c(cccc1\C=N\c1cc2nc(n(c2cc1)C)C)CC=C

InChI:

InChI=1/C19H19N3O/c1-4-6-14-7-5-8-15(19(14)23)12-20-16-9-10-18-17(11-16)21-13(2)22(18)3/h4-5,7-12,23H,1,6H2,2-3H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6549 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.41183	SlogP: 4.42559	Reactive groups: 0

Topological Properties
Globularity: 0.0226003	Sterimol/B1: 2.37494	Sterimol/B2: 2.71234	Sterimol/B3: 3.86084
Sterimol/B4: 6.69981	Sterimol/L: 17.7962

Surface and Volume Properties
Accessible surface: 592.452	Positive charged surface: 380.976	Negative charged surface: 211.476	Volume: 314.25
Hydrophobic surface: 480.254	Hydrophilic surface: 112.198

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.