MMsINC Database Search


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MMsINC code: MMs03213361

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

[N+](C(CN1c2c(CCc3c1cccc3)cccc2)C)(C)(C)C

InChI:

InChI=1/C20H27N2/c1-16(22(2,3)4)15-21-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)21/h5-12,16H,13-15H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.464 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.44977	SlogP: 4.01794	Reactive groups: 0

Topological Properties
Globularity: 0.196441	Sterimol/B1: 2.39642	Sterimol/B2: 5.08935	Sterimol/B3: 5.3402
Sterimol/B4: 7.02216	Sterimol/L: 12.6625

Surface and Volume Properties
Accessible surface: 522.042	Positive charged surface: 374.125	Negative charged surface: 147.916	Volume: 319.375
Hydrophobic surface: 457.613	Hydrophilic surface: 64.429

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.