MMsINC Database Search


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MMsINC code: MMs02227643

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+](CCCN1c2c(C3C(C3)c3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C20H24N2/c1-21(2)12-7-13-22-19-10-5-3-8-15(19)17-14-18(17)16-9-4-6-11-20(16)22/h3-6,8-11,17-18H,7,12-14H2,1-2H3/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.864 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -3.8435	SlogP: 2.9438	Reactive groups: 0

Topological Properties
Globularity: 0.212579	Sterimol/B1: 2.61403	Sterimol/B2: 5.26947	Sterimol/B3: 5.95979
Sterimol/B4: 7.55439	Sterimol/L: 13.2967

Surface and Volume Properties
Accessible surface: 566.863	Positive charged surface: 411.075	Negative charged surface: 155.788	Volume: 322.75
Hydrophobic surface: 488.672	Hydrophilic surface: 78.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02227644
NCID-ZINC01566283