MMsINC Database Search


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MMsINC code: MMs00854500

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n12ncnc1NC(CC2c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H18N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6888 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.63592	SlogP: 3.92382	Reactive groups: 0

Topological Properties
Globularity: 0.122217	Sterimol/B1: 3.29937	Sterimol/B2: 3.5916	Sterimol/B3: 4.49564
Sterimol/B4: 6.94243	Sterimol/L: 15.0843

Surface and Volume Properties
Accessible surface: 547.686	Positive charged surface: 340.042	Negative charged surface: 207.644	Volume: 293.25
Hydrophobic surface: 448.475	Hydrophilic surface: 99.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.