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MMsINC code: MMs03064626

Type: Ionized
Formula: C₂₂H₂₁N₂+

SMILES:

[NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2/c1-14-6-9-20-19(12-14)18-10-11-23-21(22(18)24-20)17-8-7-15-4-2-3-5-16(15)13-17/h2-9,12-13,21,23-24H,10-11H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3646 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.84738	SlogP: 3.93389	Reactive groups: 0

Topological Properties
Globularity: 0.0729828	Sterimol/B1: 3.41477	Sterimol/B2: 3.7835	Sterimol/B3: 3.9728
Sterimol/B4: 7.14027	Sterimol/L: 17.245

Surface and Volume Properties
Accessible surface: 580.25	Positive charged surface: 371.544	Negative charged surface: 192.839	Volume: 326.5
Hydrophobic surface: 525.696	Hydrophilic surface: 54.554

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:

MMs03064625
PUBCHEM-ZINC03737436