MMsINC Database Search


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MMsINC code: MMs02812099

Type: Neutral
Formula: C₂₀H₂₈N+

SMILES:

[N+](C(CC(c1ccccc1)c1ccccc1)C)(CC)(C)C

InChI:

InChI=1/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.85 kcal/mol

Physical Properties
Molecular Weight: 282.451 g/mol	logS: -3.68607	SlogP: 4.6934	Reactive groups: 0

Topological Properties
Globularity: 0.230059	Sterimol/B1: 3.64819	Sterimol/B2: 4.08948	Sterimol/B3: 4.44807
Sterimol/B4: 6.81545	Sterimol/L: 14.2902

Surface and Volume Properties
Accessible surface: 546.039	Positive charged surface: 362.612	Negative charged surface: 183.426	Volume: 320.875
Hydrophobic surface: 472.503	Hydrophilic surface: 73.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.