MMsINC Database Search


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

MMsINC code: MMs03064628

Type: Ionized
Formula: C₂₂H₂₁N₂+

SMILES:

[NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2/c1-14-6-9-20-19(12-14)18-10-11-23-21(22(18)24-20)17-8-7-15-4-2-3-5-16(15)13-17/h2-9,12-13,21,23-24H,10-11H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3641 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.84738	SlogP: 3.93389	Reactive groups: 0

Topological Properties
Globularity: 0.0728358	Sterimol/B1: 3.41003	Sterimol/B2: 3.76269	Sterimol/B3: 3.97831
Sterimol/B4: 7.14374	Sterimol/L: 17.1741

Surface and Volume Properties
Accessible surface: 579.249	Positive charged surface: 373.52	Negative charged surface: 189.932	Volume: 329.125
Hydrophobic surface: 523.797	Hydrophilic surface: 55.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Parent related molecule:

MMs03064627
PUBCHEM-ZINC03737437