MMsINC Database Search


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

MMsINC code: MMs02472468

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

N(/N(CN(\N=C/c1ccccc1)C)C)=C\c1ccccc1

InChI:

InChI=1/C17H20N4/c1-20(18-13-16-9-5-3-6-10-16)15-21(2)19-14-17-11-7-4-8-12-17/h3-14H,15H2,1-2H3/b18-13-,19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.167 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -2.63222	SlogP: 2.8757	Reactive groups: 0

Topological Properties
Globularity: 0.228469	Sterimol/B1: 2.28333	Sterimol/B2: 5.35839	Sterimol/B3: 5.53875
Sterimol/B4: 5.70868	Sterimol/L: 12.7468

Surface and Volume Properties
Accessible surface: 503.582	Positive charged surface: 359.993	Negative charged surface: 143.589	Volume: 292.25
Hydrophobic surface: 447.913	Hydrophilic surface: 55.669

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.