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MMsINC code: MMs02404434

Type: Tautomer
Formula: C₂₀H₂₆N₄

SMILES:

N(=C(/Nc1ccccc1C)\NCCCN1CC1)/c1ccccc1C

InChI:

InChI=1/C20H26N4/c1-16-8-3-5-10-18(16)22-20(21-12-7-13-24-14-15-24)23-19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9296 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -3.91626	SlogP: 3.69834	Reactive groups: 1

Topological Properties
Globularity: 0.0742906	Sterimol/B1: 2.52532	Sterimol/B2: 3.39152	Sterimol/B3: 3.9145
Sterimol/B4: 11.4298	Sterimol/L: 16.3643

Surface and Volume Properties
Accessible surface: 638.008	Positive charged surface: 406.443	Negative charged surface: 231.564	Volume: 347.625
Hydrophobic surface: 614.391	Hydrophilic surface: 23.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02404433
NCID-ZINC04775883