MMsINC Database Search


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MMsINC code: MMs00274747

Type: Neutral
Formula: C₁₁H₁₉N₂+

SMILES:

[NH3+]CCCN(CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2652 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -1.50824	SlogP: 1.1449	Reactive groups: 0

Topological Properties
Globularity: 0.14614	Sterimol/B1: 2.41377	Sterimol/B2: 2.55744	Sterimol/B3: 3.95407
Sterimol/B4: 7.74167	Sterimol/L: 11.9295

Surface and Volume Properties
Accessible surface: 420.147	Positive charged surface: 325.016	Negative charged surface: 95.1313	Volume: 208.125
Hydrophobic surface: 306.412	Hydrophilic surface: 113.735

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

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Ions/Tautomers related molecules

MMs00274748
ASINEX-ZINC02556274