MMsINC Database Search


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MMsINC code: MMs02865516

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CN(C)c1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2447 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -4.31455	SlogP: 2.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0753445	Sterimol/B1: 2.19512	Sterimol/B2: 3.57951	Sterimol/B3: 3.84938
Sterimol/B4: 9.09141	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 622.328	Positive charged surface: 509.718	Negative charged surface: 107.3	Volume: 347.125
Hydrophobic surface: 387.172	Hydrophilic surface: 235.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.