MMsINC Database Search


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

MMsINC code: MMs03045299

Type: Ionized
Formula: C₂₁H₃₁N₄+

SMILES:

[NH+]1(CCCCC1)CCc1nn(c2NCCCCc12)-c1cc(ccc1)C

InChI:

InChI=1/C21H30N4/c1-17-8-7-9-18(16-17)25-21-19(10-3-4-12-22-21)20(23-25)11-15-24-13-5-2-6-14-24/h7-9,16,22H,2-6,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0625 kcal/mol

Physical Properties
Molecular Weight: 339.507 g/mol	logS: -3.52344	SlogP: 2.54016	Reactive groups: 0

Topological Properties
Globularity: 0.0545836	Sterimol/B1: 2.29785	Sterimol/B2: 2.82828	Sterimol/B3: 3.89857
Sterimol/B4: 11.6245	Sterimol/L: 16.4904

Surface and Volume Properties
Accessible surface: 647.86	Positive charged surface: 507.97	Negative charged surface: 139.891	Volume: 367.625
Hydrophobic surface: 604.319	Hydrophilic surface: 43.541

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

Parent related molecule:

MMs03045298
PUBCHEM-ZINC03694354