MMsINC Database Search


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MMsINC code: MMs00805124

Type: Neutral
Formula: C₁₆H₂₇N₂+

SMILES:

[NH2+](Cc1ccc(N(C)C)cc1)C1CCCCCC1

InChI:

InChI=1/C16H26N2/c1-18(2)16-11-9-14(10-12-16)13-17-15-7-5-3-4-6-8-15/h9-12,15,17H,3-8,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6056 kcal/mol

Physical Properties
Molecular Weight: 247.406 g/mol	logS: -3.01476	SlogP: 2.8052	Reactive groups: 0

Topological Properties
Globularity: 0.0532293	Sterimol/B1: 2.66841	Sterimol/B2: 3.41045	Sterimol/B3: 3.63643
Sterimol/B4: 4.79713	Sterimol/L: 16.7639

Surface and Volume Properties
Accessible surface: 532.634	Positive charged surface: 442.701	Negative charged surface: 89.9331	Volume: 284.25
Hydrophobic surface: 510.905	Hydrophilic surface: 21.729

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

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Ions/Tautomers related molecules

MMs00805125
CHEMBRIDGE-ZINC04865915