MMsINC Database Search


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

MMsINC code: MMs03803759

Type: Neutral
Formula: C₁₅H₂₃N₅-4

SMILES:

n1c2cccc1C([N-]CC[N-]CC[N-]CC[N-]C2C)C

InChI:

InChI=1/C15H23N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,12-13H,6-11H2,1-2H3/q-4/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.145 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -0.34828	SlogP: 3.903	Reactive groups: 0

Topological Properties
Globularity: 0.155255	Sterimol/B1: 2.94141	Sterimol/B2: 3.12437	Sterimol/B3: 4.10404
Sterimol/B4: 7.89073	Sterimol/L: 11.877

Surface and Volume Properties
Accessible surface: 490.982	Positive charged surface: 315.426	Negative charged surface: 175.556	Volume: 284.875
Hydrophobic surface: 408.591	Hydrophilic surface: 82.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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.