MMsINC Database Search


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MMsINC code: MMs00453887

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH+](=C/Cc1ccccc1)/CCc1ccccc1

InChI:

InChI=1/C16H17N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2/p+1/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1635 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.35221	SlogP: 1.62314	Reactive groups: 0

Topological Properties
Globularity: 0.0991224	Sterimol/B1: 3.15914	Sterimol/B2: 3.5539	Sterimol/B3: 4.31239
Sterimol/B4: 4.9005	Sterimol/L: 15.1164

Surface and Volume Properties
Accessible surface: 505.418	Positive charged surface: 333.66	Negative charged surface: 171.759	Volume: 255.625
Hydrophobic surface: 482.856	Hydrophilic surface: 22.562

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

MMs00453890
AURORAFEINCHEMIE-ZINC02550734