MMsINC Database Search


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MMsINC code: MMs00050316

Type: Neutral
Formula: C₂₂H₂₄N+

SMILES:

[n+]1(ccc(cc1)C(Cc1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C22H24N/c1-2-23-15-13-21(14-16-23)22(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,22H,2,17-18H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9154 kcal/mol

Physical Properties
Molecular Weight: 302.441 g/mol	logS: -4.83225	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.115156	Sterimol/B1: 3.4575	Sterimol/B2: 3.51254	Sterimol/B3: 3.8744
Sterimol/B4: 7.25265	Sterimol/L: 16.43

Surface and Volume Properties
Accessible surface: 574.587	Positive charged surface: 383.94	Negative charged surface: 190.647	Volume: 334.625
Hydrophobic surface: 521.707	Hydrophilic surface: 52.88

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: no related molecules available.