MMsINC Database Search


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

MMsINC code: MMs03501767

Type: Ionized
Formula: C₂₂H₂₇N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)C(c1c2c(ccc1)cccc2)c1ncc(cc1)CC

InChI:

InChI=1/C22H25N3/c1-2-17-10-11-21(24-16-17)22(25-14-12-23-13-15-25)20-9-5-7-18-6-3-4-8-19(18)20/h3-11,16,22-23H,2,12-15H2,1H3/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.474 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -4.33958	SlogP: 1.44397	Reactive groups: 0

Topological Properties
Globularity: 0.249306	Sterimol/B1: 4.60714	Sterimol/B2: 5.00708	Sterimol/B3: 5.74595
Sterimol/B4: 6.59796	Sterimol/L: 14.0264

Surface and Volume Properties
Accessible surface: 610.647	Positive charged surface: 453.11	Negative charged surface: 152.978	Volume: 359.25
Hydrophobic surface: 519.243	Hydrophilic surface: 91.404

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

Parent related molecule:

MMs03501766
PUBCHEM-ZINC06026859