MMsINC Database Search


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MMsINC code: MMs02543687

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH2+](Cc1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C15H17N/c1-13-7-5-6-10-15(13)12-16-11-14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9164 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.34281	SlogP: 2.79142	Reactive groups: 0

Topological Properties
Globularity: 0.115472	Sterimol/B1: 2.18546	Sterimol/B2: 3.471	Sterimol/B3: 3.52427
Sterimol/B4: 6.54447	Sterimol/L: 14.0116

Surface and Volume Properties
Accessible surface: 474.088	Positive charged surface: 292.912	Negative charged surface: 181.175	Volume: 243.375
Hydrophobic surface: 448.404	Hydrophilic surface: 25.684

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

MMs02543688
OAKWOOD-ZINC02390507