MMsINC Database Search


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MMsINC code: MMs03418167

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O(C)c1c(OC)cc(N(Cc2cc3c(nc(nc3N)N)nc2)C=C)cc1OC

InChI:

InChI=1/C19H22N6O3/c1-5-25(12-7-14(26-2)16(28-4)15(8-12)27-3)10-11-6-13-17(20)23-19(21)24-18(13)22-9-11/h5-9H,1,10H2,2-4H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.722 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -4.57753	SlogP: 2.6315	Reactive groups: 1

Topological Properties
Globularity: 0.16793	Sterimol/B1: 2.33489	Sterimol/B2: 3.19777	Sterimol/B3: 6.208
Sterimol/B4: 8.21587	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 636.442	Positive charged surface: 483.406	Negative charged surface: 147.036	Volume: 358
Hydrophobic surface: 376.306	Hydrophilic surface: 260.136

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.