MMsINC Database Search


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MMsINC code: MMs03251977

Type: Ionized
Formula: C₁₅H₁₈N+

SMILES:

[NH+](C(C#CC#Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C15H17N/c1-15(2,16(3)4)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9906 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.74284	SlogP: 0.964616	Reactive groups: 0

Topological Properties
Globularity: 0.0518908	Sterimol/B1: 2.20649	Sterimol/B2: 3.2353	Sterimol/B3: 3.98953
Sterimol/B4: 5.91479	Sterimol/L: 16.1758

Surface and Volume Properties
Accessible surface: 511.414	Positive charged surface: 329.294	Negative charged surface: 134.812	Volume: 251.5
Hydrophobic surface: 432.18	Hydrophilic surface: 79.234

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

search links for this molecule:

Parent related molecule:

MMs03251976
PUBCHEM-ZINC05379393