MMsINC Database Search


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MMsINC code: MMs03189999

Type: Ionized
Formula: C₁₁H₁₉N₂+

SMILES:

[NH2+](Cc1ccc(cc1)CC)CCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5732 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -1.78149	SlogP: 0.53747	Reactive groups: 0

Topological Properties
Globularity: 0.058756	Sterimol/B1: 3.12373	Sterimol/B2: 3.27966	Sterimol/B3: 3.63937
Sterimol/B4: 3.67113	Sterimol/L: 15.7014

Surface and Volume Properties
Accessible surface: 445.349	Positive charged surface: 342.227	Negative charged surface: 103.122	Volume: 207.5
Hydrophobic surface: 322.587	Hydrophilic surface: 122.762

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:

MMs03189998
PUBCHEM-ZINC05019472