MMsINC Database Search


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MMsINC code: MMs00933217

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n12nc(C)c(c1N=C(C=C2N1CCCC1)C)-c1ccccc1

InChI:

InChI=1/C18H20N4/c1-13-12-16(21-10-6-7-11-21)22-18(19-13)17(14(2)20-22)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2581 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -4.4554	SlogP: 3.85872	Reactive groups: 0

Topological Properties
Globularity: 0.0538335	Sterimol/B1: 1.969	Sterimol/B2: 3.09359	Sterimol/B3: 3.66308
Sterimol/B4: 9.28466	Sterimol/L: 16.0437

Surface and Volume Properties
Accessible surface: 558.375	Positive charged surface: 386.008	Negative charged surface: 172.367	Volume: 300.25
Hydrophobic surface: 532.466	Hydrophilic surface: 25.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.