MMsINC Database Search


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MMsINC code: MMs01759552

Type: Tautomer
Formula: C₂₀H₂₀N₂

SMILES:

[nH]1c/2c(CCC\C\2=N\CCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H20N2/c1-2-7-15(8-3-1)13-14-21-19-12-6-10-17-16-9-4-5-11-18(16)22-20(17)19/h1-5,7-9,11,22H,6,10,12-14H2/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0123 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -4.32431	SlogP: 4.53594	Reactive groups: 0

Topological Properties
Globularity: 0.0685295	Sterimol/B1: 3.59857	Sterimol/B2: 3.70668	Sterimol/B3: 5.09122
Sterimol/B4: 6.77981	Sterimol/L: 14.3352

Surface and Volume Properties
Accessible surface: 561.12	Positive charged surface: 345.159	Negative charged surface: 210.266	Volume: 302.375
Hydrophobic surface: 536.823	Hydrophilic surface: 24.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01759551
IBS-ZINC00977877