MMsINC Database Search


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MMsINC code: MMs03003240

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[N+](Cc1ccccc1)(CCC#N)(CCC#N)C

InChI:

InChI=1/C14H18N3/c1-17(11-5-9-15,12-6-10-16)13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,11-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8398 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -1.64453	SlogP: 2.72697	Reactive groups: 0

Topological Properties
Globularity: 0.127161	Sterimol/B1: 2.31074	Sterimol/B2: 2.42292	Sterimol/B3: 4.17064
Sterimol/B4: 7.74742	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 450.975	Positive charged surface: 278.975	Negative charged surface: 172.001	Volume: 244.125
Hydrophobic surface: 270.893	Hydrophilic surface: 180.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.