MMsINC Database Search


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MMsINC code: MMs00711723

Type: Ionized
Formula: C₁₄H₂₅N₂+

SMILES:

[NH+](CC(C)c1ccccc1)(CCN(C)C)C

InChI:

InChI=1/C14H24N2/c1-13(14-8-6-5-7-9-14)12-16(4)11-10-15(2)3/h5-9,13H,10-12H2,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1516 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -1.39307	SlogP: 0.8664	Reactive groups: 0

Topological Properties
Globularity: 0.202666	Sterimol/B1: 2.57205	Sterimol/B2: 2.57559	Sterimol/B3: 4.99479
Sterimol/B4: 7.41573	Sterimol/L: 13.1737

Surface and Volume Properties
Accessible surface: 499.483	Positive charged surface: 407.03	Negative charged surface: 92.453	Volume: 261.875
Hydrophobic surface: 454.707	Hydrophilic surface: 44.776

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00711721
CHEMBRIDGE-ZINC02498291