MMsINC Database Search


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

MMsINC code: MMs02331140

Type: Neutral
Formula: C₁₈H₂₃N₂+

SMILES:

[NH3+]CCCN1c2c(cccc2)C(c2c1cccc2)(C)C

InChI:

InChI=1/C18H22N2/c1-18(2)14-8-3-5-10-16(14)20(13-7-12-19)17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1752 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -4.19276	SlogP: 3.096	Reactive groups: 0

Topological Properties
Globularity: 0.101782	Sterimol/B1: 2.28779	Sterimol/B2: 4.98759	Sterimol/B3: 6.17423
Sterimol/B4: 6.17582	Sterimol/L: 13.0665

Surface and Volume Properties
Accessible surface: 508.774	Positive charged surface: 364.492	Negative charged surface: 144.282	Volume: 294.25
Hydrophobic surface: 393.536	Hydrophilic surface: 115.238

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

Ions/Tautomers related molecules

MMs02331141
NCID-ZINC01701606