MMsINC Database Search


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MMsINC code: MMs03031493

Type: Ionized
Formula: C₁₁H₁₉N₂+

SMILES:

[NH3+]CC(N)(CCC)c1ccccc1

InChI:

InChI=1/C11H18N2/c1-2-8-11(13,9-12)10-6-4-3-5-7-10/h3-7H,2,8-9,12-13H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3787 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -1.76097	SlogP: 1.1941	Reactive groups: 0

Topological Properties
Globularity: 0.237435	Sterimol/B1: 2.30595	Sterimol/B2: 3.5387	Sterimol/B3: 3.99077
Sterimol/B4: 6.26605	Sterimol/L: 12.4253

Surface and Volume Properties
Accessible surface: 411.237	Positive charged surface: 302.748	Negative charged surface: 108.489	Volume: 208.75
Hydrophobic surface: 293.892	Hydrophilic surface: 117.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03031492
PUBCHEM-ZINC03641755