MMsINC Database Search


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

MMsINC code: MMs00995631

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C18H21N3/c1-12-11-13(2)19-17-15(12)16(18(3,4)5)20-21(17)14-9-7-6-8-10-14/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.387 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.0704	SlogP: 4.33484	Reactive groups: 0

Topological Properties
Globularity: 0.0802235	Sterimol/B1: 3.39223	Sterimol/B2: 3.75772	Sterimol/B3: 5.05082
Sterimol/B4: 6.58414	Sterimol/L: 13.4731

Surface and Volume Properties
Accessible surface: 530.556	Positive charged surface: 324.854	Negative charged surface: 202.155	Volume: 292.75
Hydrophobic surface: 474.972	Hydrophilic surface: 55.584

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.