MMsINC Database Search


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MMsINC code: MMs03077145

Type: Neutral
Formula: C₁₉H₂₂N₆O₂

SMILES:

O(C)c1cc2CCN(c2cc1OC)Cc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C19H22N6O2/c1-10-12(8-22-18-16(10)17(20)23-19(21)24-18)9-25-5-4-11-6-14(26-2)15(27-3)7-13(11)25/h6-8H,4-5,9H2,1-3H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.481 kcal/mol

Physical Properties
Molecular Weight: 366.425 g/mol	logS: -4.92196	SlogP: 2.34389	Reactive groups: 0

Topological Properties
Globularity: 0.0306838	Sterimol/B1: 3.11837	Sterimol/B2: 3.53695	Sterimol/B3: 4.50274
Sterimol/B4: 6.20929	Sterimol/L: 18.9905

Surface and Volume Properties
Accessible surface: 608.025	Positive charged surface: 479.801	Negative charged surface: 122.279	Volume: 340.875
Hydrophobic surface: 378.717	Hydrophilic surface: 229.308

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.