MMsINC Database Search


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

MMsINC code: MMs02294200

Type: Ionized
Formula: C₁₁H₁₉N₂+

SMILES:

[NH+](Cc1ccccc1)(CCNC)C

InChI:

InChI=1/C11H18N2/c1-12-8-9-13(2)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0533 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -0.99888	SlogP: 0.1871	Reactive groups: 0

Topological Properties
Globularity: 0.072811	Sterimol/B1: 3.06334	Sterimol/B2: 3.49756	Sterimol/B3: 3.68343
Sterimol/B4: 4.51034	Sterimol/L: 14.6746

Surface and Volume Properties
Accessible surface: 433.871	Positive charged surface: 347.051	Negative charged surface: 86.8195	Volume: 209.25
Hydrophobic surface: 374.789	Hydrophilic surface: 59.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02294198
NCID-ZINC01655621