MMsINC Database Search


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

MMsINC code: MMs01747143

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C17H19N5/c1-13-6-5-7-14(10-13)22-17-15(11-20-22)16(18-12-19-17)21-8-3-2-4-9-21/h5-7,10-12H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.56 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.51957	SlogP: 3.11422	Reactive groups: 0

Topological Properties
Globularity: 0.0260911	Sterimol/B1: 2.42617	Sterimol/B2: 2.56745	Sterimol/B3: 3.44674
Sterimol/B4: 6.85994	Sterimol/L: 16.6418

Surface and Volume Properties
Accessible surface: 538.183	Positive charged surface: 386.816	Negative charged surface: 146.934	Volume: 290.375
Hydrophobic surface: 465.047	Hydrophilic surface: 73.136

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.