MMsINC Database Search


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MMsINC code: MMs02669374

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(Nc2ccc(cc2)C)ccnc1Nc1ccc(cc1)C

InChI:

InChI=1/C18H18N4/c1-13-3-7-15(8-4-13)20-17-11-12-19-18(22-17)21-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1263 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -5.38922	SlogP: 4.58064	Reactive groups: 0

Topological Properties
Globularity: 0.0318105	Sterimol/B1: 2.34972	Sterimol/B2: 2.68337	Sterimol/B3: 3.36341
Sterimol/B4: 8.23188	Sterimol/L: 16.8027

Surface and Volume Properties
Accessible surface: 560.263	Positive charged surface: 366.326	Negative charged surface: 193.937	Volume: 298.75
Hydrophobic surface: 499.22	Hydrophilic surface: 61.043

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

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Ions/Tautomers related molecules: no related molecules available.