MMsINC Database Search


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MMsINC code: MMs01285827

Type: Neutral
Formula: C₂₀H₂₅N₂+

SMILES:

[nH+]1c2c(n(CCCCCC)c1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7569 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -5.38359	SlogP: 4.89287	Reactive groups: 0

Topological Properties
Globularity: 0.0994177	Sterimol/B1: 3.52176	Sterimol/B2: 3.58143	Sterimol/B3: 6.79754
Sterimol/B4: 6.91797	Sterimol/L: 14.8568

Surface and Volume Properties
Accessible surface: 599.752	Positive charged surface: 414.609	Negative charged surface: 185.143	Volume: 327.375
Hydrophobic surface: 536.619	Hydrophilic surface: 63.133

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

MMs01285828
ENAMINE-ZINC02695518