MMsINC Database Search


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MMsINC code: MMs02356507

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CCCCC1Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C20H25N/c1-3-9-18(10-4-1)14-16-21-15-8-7-13-20(21)17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2233 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -3.87693	SlogP: 2.90914	Reactive groups: 0

Topological Properties
Globularity: 0.111186	Sterimol/B1: 2.58296	Sterimol/B2: 3.79361	Sterimol/B3: 3.81329
Sterimol/B4: 8.10815	Sterimol/L: 15.7714

Surface and Volume Properties
Accessible surface: 575.615	Positive charged surface: 385.441	Negative charged surface: 190.175	Volume: 319.5
Hydrophobic surface: 562.971	Hydrophilic surface: 12.644

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

MMs02356508
NCID-ZINC01734073