MMsINC Database Search


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

MMsINC code: MMs02227641

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+](CCCN1c2c(C3C(C3)c3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C20H24N2/c1-21(2)12-7-13-22-19-10-5-3-8-15(19)17-14-18(17)16-9-4-6-11-20(16)22/h3-6,8-11,17-18H,7,12-14H2,1-2H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.547 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -3.8435	SlogP: 2.9438	Reactive groups: 0

Topological Properties
Globularity: 0.0680929	Sterimol/B1: 3.3569	Sterimol/B2: 3.37082	Sterimol/B3: 5.48803
Sterimol/B4: 7.40881	Sterimol/L: 14.502

Surface and Volume Properties
Accessible surface: 562.422	Positive charged surface: 410.481	Negative charged surface: 151.942	Volume: 322.25
Hydrophobic surface: 480.866	Hydrophilic surface: 81.556

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

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

MMs02227642
NCID-ZINC01566282