MMsINC Database Search


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

MMsINC code: MMs00381497

Type: Neutral
Formula: C₁₉H₃₁N₆+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C(CC)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C19H30N6/c1-5-17(18-20-21-22-25(18)19(3,4)6-2)24-14-12-23(13-15-24)16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.015 kcal/mol

Physical Properties
Molecular Weight: 343.499 g/mol	logS: -2.49132	SlogP: 2.0814	Reactive groups: 0

Topological Properties
Globularity: 0.112266	Sterimol/B1: 2.45025	Sterimol/B2: 3.2064	Sterimol/B3: 5.43714
Sterimol/B4: 8.18319	Sterimol/L: 17.0469

Surface and Volume Properties
Accessible surface: 614.825	Positive charged surface: 404.398	Negative charged surface: 175.602	Volume: 367.5
Hydrophobic surface: 506.691	Hydrophilic surface: 108.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00381498
ASINEX-ZINC04850275