MMsINC Database Search


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MMsINC code: MMs02316153

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(C)C(CC(CC1C)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H25N/c1-16-14-20(15-17(2)21(16)3,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8949 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.01723	SlogP: 3.0582	Reactive groups: 0

Topological Properties
Globularity: 0.347957	Sterimol/B1: 2.45625	Sterimol/B2: 5.36514	Sterimol/B3: 5.46394
Sterimol/B4: 5.94545	Sterimol/L: 12.9736

Surface and Volume Properties
Accessible surface: 526.244	Positive charged surface: 359.453	Negative charged surface: 166.792	Volume: 318.25
Hydrophobic surface: 470.174	Hydrophilic surface: 56.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02316154
NCID-ZINC01682379