MMsINC Database Search


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MMsINC code: MMs00883797

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3C)c1CCCCC)cccc2

InChI:

InChI=1/C20H24N2/c1-3-4-5-14-20-21-18-12-8-9-13-19(18)22(20)15-17-11-7-6-10-16(17)2/h6-13H,3-5,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8981 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -5.65574	SlogP: 4.81119	Reactive groups: 0

Topological Properties
Globularity: 0.147443	Sterimol/B1: 3.80735	Sterimol/B2: 4.38754	Sterimol/B3: 5.04579
Sterimol/B4: 7.50951	Sterimol/L: 14.5723

Surface and Volume Properties
Accessible surface: 589.958	Positive charged surface: 396.057	Negative charged surface: 193.901	Volume: 327.125
Hydrophobic surface: 529.89	Hydrophilic surface: 60.068

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

MMs00883798
CHEMDIV-ZINC02666076