MMsINC Database Search


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MMsINC code: MMs00435339

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

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

InChI:

InChI=1/C18H20N/c1-19(2,16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-8,10-13H,15-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6492 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -3.82209	SlogP: 3.58111	Reactive groups: 0

Topological Properties
Globularity: 0.0764377	Sterimol/B1: 2.41973	Sterimol/B2: 3.97222	Sterimol/B3: 4.48207
Sterimol/B4: 4.81833	Sterimol/L: 16.2775

Surface and Volume Properties
Accessible surface: 521.172	Positive charged surface: 333.573	Negative charged surface: 187.599	Volume: 280.5
Hydrophobic surface: 465.374	Hydrophilic surface: 55.798

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

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Ions/Tautomers related molecules: no related molecules available.