MMsINC Database Search


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MMsINC code: MMs01073471

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[NH+]1=C2N(CCC1)c1c(cccc1)C12CCCCC1

InChI:

InChI=1/C16H20N2/c1-4-9-16(10-5-1)13-7-2-3-8-14(13)18-12-6-11-17-15(16)18/h2-3,7-8H,1,4-6,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8253 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -3.933	SlogP: 1.5913	Reactive groups: 0

Topological Properties
Globularity: 0.18232	Sterimol/B1: 2.56386	Sterimol/B2: 3.62895	Sterimol/B3: 3.69859
Sterimol/B4: 8.82133	Sterimol/L: 11.7299

Surface and Volume Properties
Accessible surface: 461.536	Positive charged surface: 359.459	Negative charged surface: 102.077	Volume: 256.375
Hydrophobic surface: 436.731	Hydrophilic surface: 24.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01073472
CHEMSTAR-ZINC00184555