MMsINC Database Search


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MMsINC code: MMs02379720

Type: Tautomer
Formula: C₁₆H₂₁N₂+

SMILES:

[NH2+]1CCCCC1CCc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H20N2/c1-2-7-16-13(5-1)8-9-15(18-16)11-10-14-6-3-4-12-17-14/h1-2,5,7-9,14,17H,3-4,6,10-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3484 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -2.85984	SlogP: 2.28327	Reactive groups: 0

Topological Properties
Globularity: 0.0480885	Sterimol/B1: 3.08632	Sterimol/B2: 3.48103	Sterimol/B3: 3.54463
Sterimol/B4: 4.69429	Sterimol/L: 16.4787

Surface and Volume Properties
Accessible surface: 500.687	Positive charged surface: 363.132	Negative charged surface: 133.239	Volume: 261.875
Hydrophobic surface: 456.136	Hydrophilic surface: 44.551

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:

MMs02379719
NCID-ZINC02045648