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MMsINC code: MMs00650326

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[nH+]1c2c(CCC2)c(NCCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H20N2/c1-2-7-15(8-3-1)13-14-21-20-16-9-4-5-11-18(16)22-19-12-6-10-17(19)20/h1-5,7-9,11H,6,10,12-14H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0415 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.14845	SlogP: 3.79711	Reactive groups: 0

Topological Properties
Globularity: 0.0683839	Sterimol/B1: 2.097	Sterimol/B2: 4.61992	Sterimol/B3: 5.82652
Sterimol/B4: 6.14939	Sterimol/L: 14.7688

Surface and Volume Properties
Accessible surface: 572.926	Positive charged surface: 373.859	Negative charged surface: 193.647	Volume: 308.75
Hydrophobic surface: 520.33	Hydrophilic surface: 52.596

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

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

MMs00650327
CHEMBRIDGE-ZINC00991587