MMsINC Database Search


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MMsINC code: MMs00770086

Type: Tautomer
Formula: C₂₀H₂₀N₄

SMILES:

n1ccccc1N1CCN(\N=C/c2c3c(ccc2)cccc3)CC1

InChI:

InChI=1/C20H20N4/c1-2-9-19-17(6-1)7-5-8-18(19)16-22-24-14-12-23(13-15-24)20-10-3-4-11-21-20/h1-11,16H,12-15H2/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.495 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -4.06022	SlogP: 3.3909	Reactive groups: 0

Topological Properties
Globularity: 0.089626	Sterimol/B1: 3.61522	Sterimol/B2: 3.655	Sterimol/B3: 4.42139
Sterimol/B4: 5.04969	Sterimol/L: 17.7031

Surface and Volume Properties
Accessible surface: 558.643	Positive charged surface: 375.332	Negative charged surface: 174.859	Volume: 318.25
Hydrophobic surface: 503.377	Hydrophilic surface: 55.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00770085
CHEMBRIDGE-ZINC04480042