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MMsINC code: MMs03063232

Type: Ionized
Formula: C₁₄H₂₃N₂+

SMILES:

[NH2+]1CCCCCC1c1cc(N(C)C)ccc1

InChI:

InChI=1/C14H22N2/c1-16(2)13-8-6-7-12(11-13)14-9-4-3-5-10-15-14/h6-8,11,14-15H,3-5,9-10H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2358 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.98432	SlogP: 2.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0982946	Sterimol/B1: 3.79762	Sterimol/B2: 3.99518	Sterimol/B3: 4.07786
Sterimol/B4: 4.96023	Sterimol/L: 14.2802

Surface and Volume Properties
Accessible surface: 471.664	Positive charged surface: 395.355	Negative charged surface: 76.3086	Volume: 250.375
Hydrophobic surface: 440.63	Hydrophilic surface: 31.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03063231
PUBCHEM-ZINC03734943