MMsINC Database Search


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MMsINC code: MMs03417957

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1ccc(OC)cc1NCc1cnc2nc(nc(N)c2c1COC)N

InChI:

InChI=1/C18H22N6O3/c1-25-9-12-10(8-22-17-15(12)16(19)23-18(20)24-17)7-21-13-6-11(26-2)4-5-14(13)27-3/h4-6,8,21H,7,9H2,1-3H3,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4249 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -4.24942	SlogP: 2.4977	Reactive groups: 0

Topological Properties
Globularity: 0.136462	Sterimol/B1: 2.52147	Sterimol/B2: 2.70634	Sterimol/B3: 6.32483
Sterimol/B4: 8.78512	Sterimol/L: 17.6882

Surface and Volume Properties
Accessible surface: 637.109	Positive charged surface: 506.657	Negative charged surface: 124.916	Volume: 342.875
Hydrophobic surface: 412.031	Hydrophilic surface: 225.078

Pharmacophoric Properties
Hydrogen bond donors: 3	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.