MMsINC Database Search


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MMsINC code: MMs02254581

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[n+]1(ccc2c(cccc2)c1CCCc1nccc2c1cccc2)C

InChI:

InChI=1/C22H21N2/c1-24-16-14-18-8-3-5-10-20(18)22(24)12-6-11-21-19-9-4-2-7-17(19)13-15-23-21/h2-5,7-10,13-16H,6,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.758 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -4.86599	SlogP: 4.74694	Reactive groups: 0

Topological Properties
Globularity: 0.0888113	Sterimol/B1: 2.25643	Sterimol/B2: 3.36744	Sterimol/B3: 3.49435
Sterimol/B4: 8.57595	Sterimol/L: 14.4394

Surface and Volume Properties
Accessible surface: 569.118	Positive charged surface: 369.918	Negative charged surface: 180.905	Volume: 326.5
Hydrophobic surface: 516.428	Hydrophilic surface: 52.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.