MMsINC Database Search


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

MMsINC code: MMs00093574

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+](Cc1cccnc1)C1CCCCC1

InChI:

InChI=1/C12H18N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h4-5,8-9,12,14H,1-3,6-7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0913 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.31399	SlogP: 1.7441	Reactive groups: 0

Topological Properties
Globularity: 0.0704151	Sterimol/B1: 2.84277	Sterimol/B2: 3.08381	Sterimol/B3: 3.26782
Sterimol/B4: 4.60232	Sterimol/L: 14.2621

Surface and Volume Properties
Accessible surface: 436.16	Positive charged surface: 349.664	Negative charged surface: 86.496	Volume: 215
Hydrophobic surface: 394.476	Hydrophilic surface: 41.684

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

MMs00093575
ASINEX-ZINC00215688