MMsINC Database Search


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MMsINC code: MMs00711762

Type: Ionized
Formula: C₁₆H₂₉N₂+

SMILES:

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

InChI:

InChI=1/C16H28N2/c1-5-18(14-13-17(3)4)12-11-15(2)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.59 kcal/mol

Physical Properties
Molecular Weight: 249.422 g/mol	logS: -2.2355	SlogP: 1.6466	Reactive groups: 0

Topological Properties
Globularity: 0.136938	Sterimol/B1: 2.41169	Sterimol/B2: 2.57391	Sterimol/B3: 5.79508
Sterimol/B4: 8.04823	Sterimol/L: 15.3596

Surface and Volume Properties
Accessible surface: 568.436	Positive charged surface: 446.43	Negative charged surface: 122.005	Volume: 299.125
Hydrophobic surface: 514.816	Hydrophilic surface: 53.62

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:

MMs00711760
CHEMBRIDGE-ZINC02498459