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MMsINC code: MMs02826749

Type: Ionized
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+]1(CCCCC1Cc1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C22H26N2/c1-2-8-18(9-3-1)13-15-24-14-7-6-10-20(24)16-19-17-23-22-12-5-4-11-21(19)22/h1-5,8-9,11-12,17,20,23H,6-7,10,13-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7337 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.16683	SlogP: 3.39044	Reactive groups: 0

Topological Properties
Globularity: 0.11566	Sterimol/B1: 2.28484	Sterimol/B2: 4.33477	Sterimol/B3: 4.35667
Sterimol/B4: 8.6805	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 619.145	Positive charged surface: 410.465	Negative charged surface: 206.176	Volume: 350.375
Hydrophobic surface: 562.769	Hydrophilic surface: 56.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02826748
PUBCHEM-ZINC01852907