MMsINC Database Search


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MMsINC code: MMs01130348

Type: Neutral
Formula: C₂₂H₂₃N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ccccc1

InChI:

InChI=1/C22H22N2/c1-2-24-21-11-7-6-10-19(21)20-14-18(12-13-22(20)24)16-23-15-17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2829 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -5.22669	SlogP: 4.8772	Reactive groups: 0

Topological Properties
Globularity: 0.101093	Sterimol/B1: 2.35168	Sterimol/B2: 2.78896	Sterimol/B3: 5.86101
Sterimol/B4: 8.27936	Sterimol/L: 16.4824

Surface and Volume Properties
Accessible surface: 616.472	Positive charged surface: 379.353	Negative charged surface: 226.136	Volume: 342.5
Hydrophobic surface: 564.438	Hydrophilic surface: 52.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs01130349
COMGENEX-ZINC04188438