MMsINC Database Search


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MMsINC code: MMs01777705

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

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

InChI:

InChI=1/C16H18N/c1-4-6-10-14-17(3,13-5-2)15-16-11-8-7-9-12-16/h2,4,7-9,11-12H,1,13-15H2,3H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7506 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -4.09597	SlogP: 2.72222	Reactive groups: 0

Topological Properties
Globularity: 0.115121	Sterimol/B1: 2.51532	Sterimol/B2: 3.60695	Sterimol/B3: 3.61354
Sterimol/B4: 7.3011	Sterimol/L: 15.1693

Surface and Volume Properties
Accessible surface: 487.314	Positive charged surface: 279.64	Negative charged surface: 207.675	Volume: 256.625
Hydrophobic surface: 393.8	Hydrophilic surface: 93.514

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