MMsINC Database Search


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MMsINC code: MMs03337944

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[N+](C(C#N)c1ccccc1)(CC)(CC)C

InChI:

InChI=1/C13H19N2/c1-4-15(3,5-2)13(11-14)12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.114 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -2.15774	SlogP: 2.83318	Reactive groups: 0

Topological Properties
Globularity: 0.194286	Sterimol/B1: 2.63833	Sterimol/B2: 3.72595	Sterimol/B3: 4.88254
Sterimol/B4: 5.2484	Sterimol/L: 12.2828

Surface and Volume Properties
Accessible surface: 409.848	Positive charged surface: 259.425	Negative charged surface: 150.423	Volume: 224
Hydrophobic surface: 293.423	Hydrophilic surface: 116.425

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: no related molecules available.