MMsINC Database Search


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

MMsINC code: MMs02039435

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CCC[NH+](C1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H23N3/c1-15-7-2-3-8-16(15)13-23-12-6-9-17(14-23)20-21-18-10-4-5-11-19(18)22-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,21,22)/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4255 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -4.1893	SlogP: 2.51932	Reactive groups: 0

Topological Properties
Globularity: 0.0705275	Sterimol/B1: 2.30383	Sterimol/B2: 3.58805	Sterimol/B3: 3.79961
Sterimol/B4: 7.23249	Sterimol/L: 18.0437

Surface and Volume Properties
Accessible surface: 593.325	Positive charged surface: 410.694	Negative charged surface: 182.631	Volume: 329.5
Hydrophobic surface: 516.768	Hydrophilic surface: 76.557

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

MMs02039437
IFLAB-ZINC04315325