MMsINC Database Search


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MMsINC code: MMs02377643

Type: Neutral
Formula: C₂₁H₂₈N+

SMILES:

[NH+](C(C\C(=C(\CC)/c1ccccc1)\c1ccccc1)C)(C)C

InChI:

InChI=1/C21H27N/c1-5-20(18-12-8-6-9-13-18)21(16-17(2)22(3)4)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/b21-20-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0814 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.88345	SlogP: 3.9305	Reactive groups: 0

Topological Properties
Globularity: 0.255958	Sterimol/B1: 2.56995	Sterimol/B2: 3.11776	Sterimol/B3: 5.64531
Sterimol/B4: 9.85445	Sterimol/L: 13.5206

Surface and Volume Properties
Accessible surface: 568.618	Positive charged surface: 416.032	Negative charged surface: 152.586	Volume: 342.25
Hydrophobic surface: 496.29	Hydrophilic surface: 72.328

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

MMs02377644
NCID-ZINC02022241