MMsINC Database Search


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MMsINC code: MMs02376203

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[n+]12cc(n(c1cccc2)C(Cc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C22H21N2/c1-18(16-19-10-4-2-5-11-19)24-21(20-12-6-3-7-13-20)17-23-15-9-8-14-22(23)24/h2-15,17-18H,16H2,1H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.09 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -6.02867	SlogP: 4.79297	Reactive groups: 0

Topological Properties
Globularity: 0.106453	Sterimol/B1: 2.26459	Sterimol/B2: 5.10629	Sterimol/B3: 5.83304
Sterimol/B4: 7.97937	Sterimol/L: 14.1587

Surface and Volume Properties
Accessible surface: 569.353	Positive charged surface: 346.79	Negative charged surface: 222.563	Volume: 331
Hydrophobic surface: 511.227	Hydrophilic surface: 58.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.