MMsINC Database Search


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

MMsINC code: MMs02314052

Type: Neutral
Formula: C₁₁H₁₉N₂+

SMILES:

[NH2+](Cc1[nH]ccc1)C1CCCCC1

InChI:

InChI=1/C11H18N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h4,7-8,10,12-13H,1-3,5-6,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.378742 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -1.16827	SlogP: 1.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0700151	Sterimol/B1: 2.8678	Sterimol/B2: 3.04226	Sterimol/B3: 3.44642
Sterimol/B4: 4.46487	Sterimol/L: 13.5181

Surface and Volume Properties
Accessible surface: 422.157	Positive charged surface: 319.826	Negative charged surface: 102.332	Volume: 202.375
Hydrophobic surface: 341.372	Hydrophilic surface: 80.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02314053
NCID-ZINC01679471