MMsINC Database Search


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MMsINC code: MMs03449218

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(Nc2c(cc(cc2C)C)C)ccnc1Nc1ccc(cc1N)C#N

InChI:

InChI=1/C20H20N6/c1-12-8-13(2)19(14(3)9-12)25-18-6-7-23-20(26-18)24-17-5-4-15(11-21)10-16(17)22/h4-10H,22H2,1-3H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5282 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.30805	SlogP: 4.34294	Reactive groups: 0

Topological Properties
Globularity: 0.0520477	Sterimol/B1: 2.45208	Sterimol/B2: 3.56608	Sterimol/B3: 4.94469
Sterimol/B4: 5.57603	Sterimol/L: 19.6689

Surface and Volume Properties
Accessible surface: 624.52	Positive charged surface: 402.009	Negative charged surface: 222.511	Volume: 341.75
Hydrophobic surface: 432.631	Hydrophilic surface: 191.889

Pharmacophoric Properties
Hydrogen bond donors: 3	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.