MMsINC Database Search


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MMsINC code: MMs03278292

Type: Neutral
Formula: C₂₁H₂₄N+

SMILES:

[n+]1(c2c(cc(cc2)C)c(cc1)CCCC)Cc1ccccc1

InChI:

InChI=1/C21H24N/c1-3-4-10-19-13-14-22(16-18-8-6-5-7-9-18)21-12-11-17(2)15-20(19)21/h5-9,11-15H,3-4,10,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.482 kcal/mol

Physical Properties
Molecular Weight: 290.43 g/mol	logS: -6.10444	SlogP: 5.09299	Reactive groups: 0

Topological Properties
Globularity: 0.0764891	Sterimol/B1: 3.31933	Sterimol/B2: 3.61137	Sterimol/B3: 3.98968
Sterimol/B4: 7.15907	Sterimol/L: 16.4963

Surface and Volume Properties
Accessible surface: 573.6	Positive charged surface: 376.12	Negative charged surface: 193.441	Volume: 322.125
Hydrophobic surface: 523.224	Hydrophilic surface: 50.376

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.