MMsINC Database Search


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MMsINC code: MMs01876164

Type: Neutral
Formula: C₂₀H₂₃N₂+

SMILES:

[nH+]1c2c(n(CCCCC)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C20H22N2/c1-2-3-9-16-22-19-13-8-7-12-18(19)21-20(22)15-14-17-10-5-4-6-11-17/h4-8,10-15H,2-3,9,16H2,1H3/p+1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.346 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -5.31272	SlogP: 5.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0603347	Sterimol/B1: 2.13903	Sterimol/B2: 2.63939	Sterimol/B3: 3.56605
Sterimol/B4: 11.8447	Sterimol/L: 15.3971

Surface and Volume Properties
Accessible surface: 607.605	Positive charged surface: 396.372	Negative charged surface: 211.233	Volume: 322
Hydrophobic surface: 539.548	Hydrophilic surface: 68.057

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01876165
IBS-ZINC04032337