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MMsINC code: MMs02404869

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CC(CCC1)C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N/c1-17-9-8-14-21(16-17)20(19-12-6-3-7-13-19)15-18-10-4-2-5-11-18/h2-7,10-13,17,20H,8-9,14-16H2,1H3/p+1/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9755 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.01723	SlogP: 3.38067	Reactive groups: 0

Topological Properties
Globularity: 0.143202	Sterimol/B1: 2.82849	Sterimol/B2: 4.64513	Sterimol/B3: 5.02127
Sterimol/B4: 5.73426	Sterimol/L: 14.8053

Surface and Volume Properties
Accessible surface: 550.562	Positive charged surface: 386.445	Negative charged surface: 164.117	Volume: 318.25
Hydrophobic surface: 522.674	Hydrophilic surface: 27.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02404870
NCID-ZINC04777656