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MMsINC code: MMs02822370

Type: Ionized
Formula: C₁₅H₂₆N+

SMILES:

[NH2+](C(Cc1ccc(cc1)CCCCC)C)C

InChI:

InChI=1/C15H25N/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3/h8-11,13,16H,4-7,12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4792 kcal/mol

Physical Properties
Molecular Weight: 220.38 g/mol	logS: -4.02447	SlogP: 2.54344	Reactive groups: 0

Topological Properties
Globularity: 0.0518995	Sterimol/B1: 3.53061	Sterimol/B2: 3.80489	Sterimol/B3: 3.89689
Sterimol/B4: 4.38968	Sterimol/L: 17.2644

Surface and Volume Properties
Accessible surface: 527.348	Positive charged surface: 415.936	Negative charged surface: 111.412	Volume: 268.75
Hydrophobic surface: 443.674	Hydrophilic surface: 83.674

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

search links for this molecule:

Parent related molecule:

MMs02822369
PUBCHEM-ZINC01842985