MMsINC Database Search


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MMsINC code: MMs02548320

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH2+](C(C)c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C16H19N/c1-13-8-10-16(11-9-13)14(2)17-12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2051 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.67002	SlogP: 3.18152	Reactive groups: 0

Topological Properties
Globularity: 0.120014	Sterimol/B1: 2.70266	Sterimol/B2: 3.30521	Sterimol/B3: 4.34793
Sterimol/B4: 6.53845	Sterimol/L: 14.8782

Surface and Volume Properties
Accessible surface: 504.699	Positive charged surface: 320.611	Negative charged surface: 184.087	Volume: 259.625
Hydrophobic surface: 467.287	Hydrophilic surface: 37.412

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

MMs02548321
OAKWOOD-ZINC04240785