MMsINC Database Search


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MMsINC code: MMs01855446

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O(C)c1cc2c(nc(nc2C)NC=2NCN(CN=2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H22N6O/c1-14-17-10-16(27-2)8-9-18(17)24-20(23-14)25-19-21-12-26(13-22-19)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1103 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -4.46364	SlogP: 3.00152	Reactive groups: 0

Topological Properties
Globularity: 0.0494077	Sterimol/B1: 2.72183	Sterimol/B2: 3.32871	Sterimol/B3: 4.14135
Sterimol/B4: 8.36201	Sterimol/L: 15.8291

Surface and Volume Properties
Accessible surface: 642.246	Positive charged surface: 459.851	Negative charged surface: 177.085	Volume: 351.5
Hydrophobic surface: 511.086	Hydrophilic surface: 131.16

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.