MMsINC Database Search


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MMsINC code: MMs01369401

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[NH3+]CC(c1c2c([nH]c1-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H20N2/c23-15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)24-22(21)17-11-5-2-6-12-17/h1-14,19,24H,15,23H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5033 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.41442	SlogP: 4.2087	Reactive groups: 0

Topological Properties
Globularity: 0.361569	Sterimol/B1: 2.96234	Sterimol/B2: 3.77275	Sterimol/B3: 5.32665
Sterimol/B4: 8.34256	Sterimol/L: 13.8452

Surface and Volume Properties
Accessible surface: 560.347	Positive charged surface: 356.735	Negative charged surface: 202.486	Volume: 331.875
Hydrophobic surface: 478.595	Hydrophilic surface: 81.752

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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Ions/Tautomers related molecules

MMs01369402
ENAMINE-ZINC03319633