MMsINC Database Search


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MMsINC code: MMs00234402

Type: Neutral
Formula: C₁₄H₁₈N+

SMILES:

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

InChI:

InChI=1/C14H18N/c1-4-12-15(2,3)13-8-11-14-9-6-5-7-10-14/h4-7,9-10H,1,12-13H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5121 kcal/mol

Physical Properties
Molecular Weight: 200.305 g/mol	logS: -2.55042	SlogP: 2.30051	Reactive groups: 0

Topological Properties
Globularity: 0.0588064	Sterimol/B1: 2.38333	Sterimol/B2: 3.51096	Sterimol/B3: 4.2751
Sterimol/B4: 4.76088	Sterimol/L: 15.3097

Surface and Volume Properties
Accessible surface: 460.286	Positive charged surface: 306.442	Negative charged surface: 153.845	Volume: 232.375
Hydrophobic surface: 361.569	Hydrophilic surface: 98.717

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.