MMsINC Database Search


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MMsINC code: MMs01396984

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccccc1C(Nc1nc(nc2c1cccc2)-c1cccnc1)C

InChI:

InChI=1/C22H20N4O/c1-15(17-9-4-6-12-20(17)27-2)24-22-18-10-3-5-11-19(18)25-21(26-22)16-8-7-13-23-14-16/h3-15H,1-2H3,(H,24,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6837 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.81515	SlogP: 4.969	Reactive groups: 0

Topological Properties
Globularity: 0.0512225	Sterimol/B1: 2.09462	Sterimol/B2: 5.21892	Sterimol/B3: 6.32363
Sterimol/B4: 7.42761	Sterimol/L: 15.5281

Surface and Volume Properties
Accessible surface: 629.546	Positive charged surface: 407.78	Negative charged surface: 211.718	Volume: 352.5
Hydrophobic surface: 559.947	Hydrophilic surface: 69.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.