MMsINC Database Search


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

MMsINC code: MMs01551441

Type: Neutral
Formula: C₁₈H₂₁N₅+2

SMILES:

[NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H19N5/c1-11(2)12-7-9-13(10-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)23(16)18/h3-11,16H,1-2H3,(H3,19,20,21,22)/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-100.518 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -5.79745	SlogP: 1.042	Reactive groups: 0

Topological Properties
Globularity: 0.133846	Sterimol/B1: 2.52516	Sterimol/B2: 4.60719	Sterimol/B3: 5.15922
Sterimol/B4: 7.79273	Sterimol/L: 13.7811

Surface and Volume Properties
Accessible surface: 567.988	Positive charged surface: 405.847	Negative charged surface: 162.141	Volume: 308.875
Hydrophobic surface: 367.42	Hydrophilic surface: 200.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 1

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

MMs01551442
ENAMINE-ZINC04741560