MMsINC Database Search


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MMsINC code: MMs02881669

Type: Ionized
Formula: C₁₁H₂₁N₂+

SMILES:

[NH2+](Cc1n(ccc1)C)CCCCC

InChI:

InChI=1/C11H20N2/c1-3-4-5-8-12-10-11-7-6-9-13(11)2/h6-7,9,12H,3-5,8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.33179 kcal/mol

Physical Properties
Molecular Weight: 181.303 g/mol	logS: -1.15056	SlogP: 1.9043	Reactive groups: 0

Topological Properties
Globularity: 0.0583855	Sterimol/B1: 2.92259	Sterimol/B2: 3.63323	Sterimol/B3: 3.77479
Sterimol/B4: 4.23989	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 462.224	Positive charged surface: 363.791	Negative charged surface: 98.4333	Volume: 218.25
Hydrophobic surface: 385.927	Hydrophilic surface: 76.297

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

search links for this molecule:

Parent related molecule:

MMs02881668
PUBCHEM-ZINC02178152