MMsINC Database Search


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MMsINC code: MMs01024114

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1Nc1nc(N)c2cc(OC)c(OC)cc2n1)C

InChI:

InChI=1/C18H20N4O3/c1-10-5-6-14(23-2)13(7-10)21-18-20-12-9-16(25-4)15(24-3)8-11(12)17(19)22-18/h5-9H,1-4H3,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3033 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -5.01368	SlogP: 3.28982	Reactive groups: 0

Topological Properties
Globularity: 0.040366	Sterimol/B1: 2.05713	Sterimol/B2: 2.54497	Sterimol/B3: 4.59584
Sterimol/B4: 8.38999	Sterimol/L: 15.6504

Surface and Volume Properties
Accessible surface: 598.222	Positive charged surface: 460.707	Negative charged surface: 132.508	Volume: 323.625
Hydrophobic surface: 466.036	Hydrophilic surface: 132.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.