MMsINC Database Search


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MMsINC code: MMs00081464

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3236 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.90576	SlogP: 1.73087	Reactive groups: 0

Topological Properties
Globularity: 0.0974292	Sterimol/B1: 2.76376	Sterimol/B2: 3.65981	Sterimol/B3: 3.92691
Sterimol/B4: 5.60901	Sterimol/L: 12.8686

Surface and Volume Properties
Accessible surface: 418.179	Positive charged surface: 293.964	Negative charged surface: 120.9	Volume: 208.25
Hydrophobic surface: 308.783	Hydrophilic surface: 109.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00081465
ASINEX-ZINC00139367