MMsINC Database Search


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

MMsINC code: MMs00114110

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccccc1\C=N\c1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C18H19N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-12,22H,1-3H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7602 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.24301	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 0.0360152	Sterimol/B1: 3.03084	Sterimol/B2: 3.90105	Sterimol/B3: 3.92919
Sterimol/B4: 4.13083	Sterimol/L: 17.7199

Surface and Volume Properties
Accessible surface: 550.453	Positive charged surface: 347.649	Negative charged surface: 202.804	Volume: 298.75
Hydrophobic surface: 416.908	Hydrophilic surface: 133.545

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.