MMsINC Database Search


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MMsINC code: MMs00272027

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C1CCCC1

InChI:

InChI=1/C20H24N2/c1-2-22-19-10-6-5-9-17(19)18-13-15(11-12-20(18)22)14-21-16-7-3-4-8-16/h5-6,9-13,16,21H,2-4,7-8,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7564 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -4.41471	SlogP: 4.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0768463	Sterimol/B1: 2.38007	Sterimol/B2: 2.44605	Sterimol/B3: 4.92519
Sterimol/B4: 8.20445	Sterimol/L: 14.8868

Surface and Volume Properties
Accessible surface: 574.962	Positive charged surface: 389.725	Negative charged surface: 174.541	Volume: 321.75
Hydrophobic surface: 534.302	Hydrophilic surface: 40.66

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

MMs00272028
ASINEX-ZINC02466380