MMsINC Database Search


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

MMsINC code: MMs00400255

Type: Tautomer
Formula: C₁₉H₃₂N₂+2

SMILES:

[NH+]1(CCCCC1)C1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C19H30N2/c1-2-17-6-8-18(9-7-17)16-20-14-10-19(11-15-20)21-12-4-3-5-13-21/h6-9,19H,2-5,10-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0564 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -3.40111	SlogP: 1.13147	Reactive groups: 0

Topological Properties
Globularity: 0.0587769	Sterimol/B1: 3.28468	Sterimol/B2: 3.61025	Sterimol/B3: 4.28185
Sterimol/B4: 5.45697	Sterimol/L: 18.5742

Surface and Volume Properties
Accessible surface: 582.642	Positive charged surface: 475.021	Negative charged surface: 107.621	Volume: 329.875
Hydrophobic surface: 526.864	Hydrophilic surface: 55.778

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

MMs00400254
ASINEX-ZINC04904186