MMsINC Database Search


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MMsINC code: MMs01079654

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[NH+](CCc1c2c([nH]c1)cccc2)(CC)CC

InChI:

InChI=1/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8906 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.23773	SlogP: 1.63507	Reactive groups: 0

Topological Properties
Globularity: 0.0656893	Sterimol/B1: 2.28972	Sterimol/B2: 3.08211	Sterimol/B3: 3.71311
Sterimol/B4: 7.22555	Sterimol/L: 13.8679

Surface and Volume Properties
Accessible surface: 480.704	Positive charged surface: 332.106	Negative charged surface: 143.842	Volume: 248.125
Hydrophobic surface: 376.98	Hydrophilic surface: 103.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01079655
CHEMSTAR-ZINC01999162