MMsINC Database Search


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MMsINC code: MMs03232340

Type: Neutral
Formula: C₂₁H₂₂N+

SMILES:

[n+]1(ccc(cc1C(C)(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H22N/c1-21(2,3)20-16-18(17-10-6-4-7-11-17)14-15-22(20)19-12-8-5-9-13-19/h4-16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.932 kcal/mol

Physical Properties
Molecular Weight: 288.414 g/mol	logS: -5.1653	SlogP: 4.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0781669	Sterimol/B1: 2.34764	Sterimol/B2: 2.93448	Sterimol/B3: 4.11464
Sterimol/B4: 7.17495	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 532.954	Positive charged surface: 307.325	Negative charged surface: 213.736	Volume: 310.125
Hydrophobic surface: 480.261	Hydrophilic surface: 52.693

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.