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MMsINC code: MMs02839752

Type: Ionized
Formula: C₂₂H₂₆N+

SMILES:

[NH+]1(CC(CCC1)C=C1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C22H25N/c1-23-14-6-7-17(16-23)15-22-20-10-4-2-8-18(20)12-13-19-9-3-5-11-21(19)22/h2-5,8-11,15,17H,6-7,12-14,16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5028 kcal/mol

Physical Properties
Molecular Weight: 304.457 g/mol	logS: -4.66991	SlogP: 2.95883	Reactive groups: 0

Topological Properties
Globularity: 0.25682	Sterimol/B1: 2.32443	Sterimol/B2: 4.1101	Sterimol/B3: 6.2881
Sterimol/B4: 7.48117	Sterimol/L: 13.7135

Surface and Volume Properties
Accessible surface: 573.536	Positive charged surface: 421.337	Negative charged surface: 152.199	Volume: 334.75
Hydrophobic surface: 530.409	Hydrophilic surface: 43.127

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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Parent related molecule:

MMs02839751
PUBCHEM-ZINC01996920