MMsINC Database Search


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MMsINC code: MMs00082120

Type: Tautomer
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCN(CC1)C)-c1ccccc1

InChI:

InChI=1/C19H20N4/c1-22-11-13-23(14-12-22)19-16-9-5-6-10-17(16)20-18(21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.688 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.10548	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0653576	Sterimol/B1: 3.57705	Sterimol/B2: 3.58042	Sterimol/B3: 3.71664
Sterimol/B4: 9.27061	Sterimol/L: 15.1303

Surface and Volume Properties
Accessible surface: 565.691	Positive charged surface: 392.15	Negative charged surface: 164.127	Volume: 309.625
Hydrophobic surface: 526.951	Hydrophilic surface: 38.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00082119
ASINEX-ZINC00143909