MMsINC Database Search


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MMsINC code: MMs00754204

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+]1(CCCCC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C20H24N2/c1-2-22-19-9-5-4-8-17(19)18-14-16(10-11-20(18)22)15-21-12-6-3-7-13-21/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7669 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -4.34389	SlogP: 3.916	Reactive groups: 0

Topological Properties
Globularity: 0.0960953	Sterimol/B1: 2.32313	Sterimol/B2: 2.75157	Sterimol/B3: 5.05027
Sterimol/B4: 8.36496	Sterimol/L: 14.9355

Surface and Volume Properties
Accessible surface: 562.122	Positive charged surface: 399.297	Negative charged surface: 152.968	Volume: 321.125
Hydrophobic surface: 523.238	Hydrophilic surface: 38.884

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

MMs00754205
CHEMBRIDGE-ZINC03682154