MMsINC Database Search


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MMsINC code: MMs00835944

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[NH+]1(CC(CCC1)c1ccccc1)CC#N

InChI:

InChI=1/C13H16N2/c14-8-10-15-9-4-7-13(11-15)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7,9-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2532 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.09772	SlogP: 0.972484	Reactive groups: 0

Topological Properties
Globularity: 0.148168	Sterimol/B1: 3.50428	Sterimol/B2: 3.57964	Sterimol/B3: 4.01239
Sterimol/B4: 4.94352	Sterimol/L: 14.3684

Surface and Volume Properties
Accessible surface: 439.585	Positive charged surface: 297.738	Negative charged surface: 141.847	Volume: 221.625
Hydrophobic surface: 338.931	Hydrophilic surface: 100.654

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

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Ions/Tautomers related molecules

MMs00835945
CHEMDIV-ZINC00178827