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MMsINC code: MMs00651760

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-3-9-17(10-4-1)15-16-23-20-14-8-7-13-19(20)22-21(23)18-11-5-2-6-12-18/h1-14H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3331 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -6.18923	SlogP: 4.63147	Reactive groups: 0

Topological Properties
Globularity: 0.0862941	Sterimol/B1: 3.52176	Sterimol/B2: 3.58029	Sterimol/B3: 3.67807
Sterimol/B4: 8.85156	Sterimol/L: 14.9215

Surface and Volume Properties
Accessible surface: 558.977	Positive charged surface: 333.645	Negative charged surface: 225.332	Volume: 319.125
Hydrophobic surface: 517.282	Hydrophilic surface: 41.695

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

MMs00651761
CHEMBRIDGE-ZINC01006880