MMsINC Database Search


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MMsINC code: MMs03237273

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

N(=C/1\c2c(N(C=C\1CCC)C)cccc2)/c1ccccc1

InChI:

InChI=1/C19H20N2/c1-3-9-15-14-21(2)18-13-8-7-12-17(18)19(15)20-16-10-5-4-6-11-16/h4-8,10-14H,3,9H2,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.017 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -5.00463	SlogP: 4.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0782577	Sterimol/B1: 2.55031	Sterimol/B2: 3.40031	Sterimol/B3: 4.12338
Sterimol/B4: 7.22917	Sterimol/L: 14.2123

Surface and Volume Properties
Accessible surface: 508.917	Positive charged surface: 342.393	Negative charged surface: 166.524	Volume: 289.875
Hydrophobic surface: 479.963	Hydrophilic surface: 28.954

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.