MMsINC Database Search


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MMsINC code: MMs02911161

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

n1c2c(n(CCCCCC)c1-c1ccccc1)cccc2

InChI:

InChI=1/C19H22N2/c1-2-3-4-10-15-21-18-14-9-8-13-17(18)20-19(21)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7839 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -6.45889	SlogP: 5.55	Reactive groups: 0

Topological Properties
Globularity: 0.0544741	Sterimol/B1: 2.2741	Sterimol/B2: 4.13349	Sterimol/B3: 5.6455
Sterimol/B4: 7.98416	Sterimol/L: 15.0649

Surface and Volume Properties
Accessible surface: 565.772	Positive charged surface: 356.222	Negative charged surface: 209.55	Volume: 304.125
Hydrophobic surface: 522.054	Hydrophilic surface: 43.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.