MMsINC Database Search


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MMsINC code: MMs03215246

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

[N+](CCCN1c2c(CCc3c1cccc3)cccc2)(C)(C)C

InChI:

InChI=1/C20H27N2/c1-22(2,3)16-8-15-21-19-11-6-4-9-17(19)13-14-18-10-5-7-12-20(18)21/h4-7,9-12H,8,13-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.303 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.32433	SlogP: 4.01954	Reactive groups: 0

Topological Properties
Globularity: 0.243645	Sterimol/B1: 3.36888	Sterimol/B2: 5.13851	Sterimol/B3: 5.22819
Sterimol/B4: 6.91917	Sterimol/L: 12.708

Surface and Volume Properties
Accessible surface: 554.678	Positive charged surface: 413.284	Negative charged surface: 141.394	Volume: 325.25
Hydrophobic surface: 498.441	Hydrophilic surface: 56.237

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.