MMsINC Database Search


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MMsINC code: MMs01750067

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c2nc3c(nc2n(C(CC)C)c1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C20H20N4/c1-4-14(3)24-19(15-11-9-13(2)10-12-15)23-18-20(24)22-17-8-6-5-7-16(17)21-18/h5-12,14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6169 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -7.48768	SlogP: 5.02142	Reactive groups: 0

Topological Properties
Globularity: 0.0802268	Sterimol/B1: 2.29214	Sterimol/B2: 3.08089	Sterimol/B3: 6.11628
Sterimol/B4: 6.77514	Sterimol/L: 16.9263

Surface and Volume Properties
Accessible surface: 578.529	Positive charged surface: 350.523	Negative charged surface: 228.006	Volume: 322.875
Hydrophobic surface: 480.929	Hydrophilic surface: 97.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.