MMsINC Database Search


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MMsINC code: MMs00360935

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CC=C)c1ccc(cc1)\C=N\N(C)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C22H22N4O2/c1-4-13-28-18-11-9-17(10-12-18)15-23-26(3)21-14-16(2)24-22(25-21)19-7-5-6-8-20(19)27/h4-12,14-15,27H,1,13H2,2-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.166 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.48032	SlogP: 4.19272	Reactive groups: 0

Topological Properties
Globularity: 0.00580644	Sterimol/B1: 2.04065	Sterimol/B2: 2.37471	Sterimol/B3: 2.87666
Sterimol/B4: 8.63482	Sterimol/L: 22.5143

Surface and Volume Properties
Accessible surface: 698.934	Positive charged surface: 437.92	Negative charged surface: 255.421	Volume: 372
Hydrophobic surface: 551.616	Hydrophilic surface: 147.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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.