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MMsINC code: MMs01871152

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[nH+]1c2c(CCCC2)c(NCc2ccccc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7688 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.6022	SlogP: 4.41114	Reactive groups: 0

Topological Properties
Globularity: 0.0374328	Sterimol/B1: 2.65706	Sterimol/B2: 3.51606	Sterimol/B3: 5.20325
Sterimol/B4: 7.19083	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 541.914	Positive charged surface: 361.066	Negative charged surface: 175.723	Volume: 306.5
Hydrophobic surface: 494.069	Hydrophilic surface: 47.845

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

MMs01871153
IBS-ZINC03871299