MMsINC Database Search


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MMsINC code: MMs02610579

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1C)NCCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H18N4/c1-14-21-17(16-8-5-10-19-13-16)12-18(22-14)20-11-9-15-6-3-2-4-7-15/h2-8,10,12-13H,9,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9534 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.35416	SlogP: 3.50159	Reactive groups: 0

Topological Properties
Globularity: 0.0484222	Sterimol/B1: 2.35129	Sterimol/B2: 3.61759	Sterimol/B3: 3.61802
Sterimol/B4: 9.89839	Sterimol/L: 15.498

Surface and Volume Properties
Accessible surface: 577.216	Positive charged surface: 377.029	Negative charged surface: 194.595	Volume: 298.375
Hydrophobic surface: 493.007	Hydrophilic surface: 84.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.