MMsINC Database Search


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MMsINC code: MMs00401327

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CC)c1cc(ccc1O)-c1nc2n(C=CN=C2)c1NCCc1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-2-28-19-14-17(8-9-18(19)27)21-22(26-13-12-23-15-20(26)25-21)24-11-10-16-6-4-3-5-7-16/h3-9,12-15,24,27H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.577 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.35188	SlogP: 4.16967	Reactive groups: 0

Topological Properties
Globularity: 0.0601777	Sterimol/B1: 2.86573	Sterimol/B2: 4.66335	Sterimol/B3: 5.5316
Sterimol/B4: 6.16657	Sterimol/L: 19.297

Surface and Volume Properties
Accessible surface: 671.927	Positive charged surface: 446.303	Negative charged surface: 225.624	Volume: 366.875
Hydrophobic surface: 528.233	Hydrophilic surface: 143.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.