MMsINC Database Search


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

MMsINC code: MMs00854287

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CC(C)C)cccc2

InChI:

InChI=1/C18H17N3/c1-12(2)11-21-16-10-6-3-7-13(16)17-18(21)20-15-9-5-4-8-14(15)19-17/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8558 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.12384	SlogP: 4.6601	Reactive groups: 0

Topological Properties
Globularity: 0.0503614	Sterimol/B1: 2.12613	Sterimol/B2: 3.03597	Sterimol/B3: 3.479
Sterimol/B4: 9.70192	Sterimol/L: 13.4124

Surface and Volume Properties
Accessible surface: 510.608	Positive charged surface: 314.338	Negative charged surface: 190.998	Volume: 279.625
Hydrophobic surface: 434.795	Hydrophilic surface: 75.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.