MMsINC Database Search


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

MMsINC code: MMs00850327

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1ccc(cc1)CNc1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C17H20N4/c1-17(2,3)21-12-20-15-10-14(4-5-16(15)21)19-11-13-6-8-18-9-7-13/h4-10,12,19H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.214 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -2.98644	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0593711	Sterimol/B1: 3.61822	Sterimol/B2: 3.63006	Sterimol/B3: 3.82821
Sterimol/B4: 3.95562	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 535.593	Positive charged surface: 373.485	Negative charged surface: 162.108	Volume: 290.75
Hydrophobic surface: 419.494	Hydrophilic surface: 116.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.