MMsINC Database Search


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

MMsINC code: MMs00614182

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4O/c1-22-16-7-5-15(6-8-16)14-19-21-12-10-20(11-13-21)17-4-2-3-9-18-17/h2-9,14H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.101 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.23272	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0471409	Sterimol/B1: 2.43858	Sterimol/B2: 3.06205	Sterimol/B3: 5.00713
Sterimol/B4: 5.05247	Sterimol/L: 19.1916

Surface and Volume Properties
Accessible surface: 577.588	Positive charged surface: 439.892	Negative charged surface: 137.696	Volume: 298.875
Hydrophobic surface: 523.338	Hydrophilic surface: 54.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.