MMsINC Database Search


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MMsINC code: MMs03416176

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1c(OC)cc(N(Cc2nc3c(nc(nc3N)N)cc2)C)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.24 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -3.19921	SlogP: 2.1178	Reactive groups: 0

Topological Properties
Globularity: 0.111547	Sterimol/B1: 2.48026	Sterimol/B2: 3.15942	Sterimol/B3: 5.283
Sterimol/B4: 8.56914	Sterimol/L: 17.0462

Surface and Volume Properties
Accessible surface: 630.332	Positive charged surface: 523.734	Negative charged surface: 106.598	Volume: 345.75
Hydrophobic surface: 401.886	Hydrophilic surface: 228.446

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.